Ti24Ga5S48
传统材料 TRAMP-ID: mp-686174 · 空间群: Pmn2_1 (#31)
基础信息
化学式
Ti24Ga5S48
MP-ID
mp-686174
元素数
3
位点数
154
密度
3.3398
g/cm³
体积
3,019.48
ų
晶胞参数 a
7.0914
Å
晶胞参数 b
85.0461
Å
晶胞参数 c
12.2794
Å
α 角
29.96
°
β 角
54.72
°
γ 角
59.98
°
空间群
Pmn2_1
点群
mm2
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.55385
eV/atom
能量/原子
-6.79057
eV/atom
凸包距离
0.0079
eV/atom
未修正能量
-6.4770
eV/atom
体积/原子
19.61
ų
c/a 比
1.7316
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
17.0410
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.005640
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
S · 0.623
元素家族
N/A
溶质分数
0.377
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.616
家族
S-rich Multi-Component
基质元素
S · 0.623
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-686174
参考引用
The crystal structure and related material properties of Ti24Ga5S48 were obtained from the Materials Project database (MP-ID: mp-686174, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ti24Ga5S48
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09136317
_cell_length_b 85.04610677
_cell_length_c 12.27944341
_cell_angle_alpha 29.96332465
_cell_angle_beta 54.72204004
_cell_angle_gamma 59.97752554
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti24Ga5S48
_chemical_formula_sum 'Ti48 Ga10 S96'
_cell_volume 3019.48316867
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.14545341 0.00001769 0.62582577 1.0
Ti Ti1 1 0.62573929 0.03801221 0.14618457 1.0
Ti Ti2 1 0.60267540 0.00001543 0.62583689 1.0
Ti Ti3 1 0.14832170 0.08154268 0.62453231 1.0
Ti Ti4 1 0.61055961 0.12032995 0.16745247 1.0
Ti Ti5 1 0.61887768 0.04052593 0.63796058 1.0
Ti Ti6 1 0.62411427 0.08154126 0.62452699 1.0
Ti Ti7 1 0.14846038 0.16844594 0.60307343 1.0
Ti Ti8 1 0.61891584 0.20945469 0.12435592 1.0
Ti Ti9 1 0.61053592 0.12968037 0.61139326 1.0
Ti Ti10 1 0.62404695 0.16844715 0.60304955 1.0
Ti Ti11 1 0.14568274 0.24998050 0.62597280 1.0
Ti Ti12 1 0.62529853 0.28802077 0.14657197 1.0
Ti Ti13 1 0.62570887 0.21200659 0.60225017 1.0
Ti Ti14 1 0.60261160 0.24998362 0.62595674 1.0
Ti Ti15 1 0.14688918 0.33164293 0.62439768 1.0
Ti Ti16 1 0.61082174 0.37040690 0.16674869 1.0
Ti Ti17 1 0.61904947 0.29028928 0.63920998 1.0
Ti Ti18 1 0.62458552 0.33164460 0.62440132 1.0
Ti Ti19 1 0.16530259 0.41659315 0.61203080 1.0
Ti Ti20 1 0.61173888 0.45383435 0.16525914 1.0
Ti Ti21 1 0.61140144 0.37933563 0.61258356 1.0
Ti Ti22 1 0.61152747 0.41659585 0.61198679 1.0
Ti Ti23 1 0.16391329 0.50009954 0.61181757 1.0
Ti Ti24 1 0.61250171 0.53746527 0.16268946 1.0
Ti Ti25 1 0.61203438 0.46276151 0.61137868 1.0
Ti Ti26 1 0.61126492 0.50009939 0.61184096 1.0
Ti Ti27 1 0.16237967 0.58336614 0.61245671 1.0
Ti Ti28 1 0.61264466 0.62085585 0.16221109 1.0
Ti Ti29 1 0.61254027 0.54586038 0.61229853 1.0
Ti Ti30 1 0.61232661 0.58336739 0.61242208 1.0
Ti Ti31 1 0.16299387 0.66662263 0.61273388 1.0
Ti Ti32 1 0.61239101 0.70408431 0.16310163 1.0
Ti Ti33 1 0.61240368 0.62921266 0.61231356 1.0
Ti Ti34 1 0.61208521 0.66662156 0.61271852 1.0
Ti Ti35 1 0.16381955 0.74989723 0.61305985 1.0
Ti Ti36 1 0.61251154 0.71253994 0.61224898 1.0
Ti Ti37 1 0.61211476 0.78724987 0.16437924 1.0
Ti Ti38 1 0.61130412 0.74989744 0.61305063 1.0
Ti Ti39 1 0.16452165 0.83340940 0.61139379 1.0
Ti Ti40 1 0.61164608 0.87076133 0.16378458 1.0
Ti Ti41 1 0.61201378 0.79606297 0.61160785 1.0
Ti Ti42 1 0.61177826 0.83340642 0.61139886 1.0
Ti Ti43 1 0.14675034 0.91837214 0.60404121 1.0
Ti Ti44 1 0.61899856 0.95972482 0.12264903 1.0
Ti Ti45 1 0.61097323 0.87957281 0.61159962 1.0
Ti Ti46 1 0.62470685 0.91837173 0.60404696 1.0
Ti Ti47 1 0.62536183 0.96194601 0.60294971 1.0
Ga Ga48 1 0.00085678 0.08375185 0.99663598 1.0
Ga Ga49 1 0.00084713 0.16624287 0.00170594 1.0
Ga Ga50 1 0.00006389 0.33418235 0.99485151 1.0
Ga Ga51 1 0.00086296 0.41718875 0.99601010 1.0
Ga Ga52 1 0.00011485 0.49987265 0.00064776 1.0
Ga Ga53 1 0.00005185 0.58327918 0.00028169 1.0
Ga Ga54 1 0.00005306 0.66672042 0.99963448 1.0
Ga Ga55 1 0.00012472 0.75013406 0.99907117 1.0
Ga Ga56 1 0.00085481 0.83281622 0.00224001 1.0
Ga Ga57 1 0.00006145 0.91581533 0.00505320 1.0
S S58 1 0.37381464 0.00001617 0.38065947 1.0
S S59 1 0.38127012 0.04107067 0.37229379 1.0
S S60 1 0.37921883 0.08255436 0.38195089 1.0
S S61 1 0.86466200 0.00001481 0.38066900 1.0
S S62 1 0.39012446 0.99998156 0.86845992 1.0
S S63 1 0.87043567 0.03901666 0.39549068 1.0
S S64 1 0.37660772 0.12298230 0.38550668 1.0
S S65 1 0.37662192 0.04207995 0.87090394 1.0
S S66 1 0.87321975 0.99997947 0.86844501 1.0
S S67 1 0.37917511 0.16745862 0.37253431 1.0
S S68 1 0.86624592 0.08255471 0.38193867 1.0
S S69 1 0.39800120 0.08386578 0.86504261 1.0
S S70 1 0.86831946 0.04436999 0.86546164 1.0
S S71 1 0.86447546 0.12278616 0.39880609 1.0
S S72 1 0.37655696 0.12701627 0.86134604 1.0
S S73 1 0.37664472 0.20792893 0.37579972 1.0
S S74 1 0.86549886 0.08385972 0.86508821 1.0
S S75 1 0.37384679 0.24998607 0.38088493 1.0
S S76 1 0.86624999 0.16745844 0.37253217 1.0
S S77 1 0.39806376 0.16614559 0.87138462 1.0
S S78 1 0.38120436 0.29106099 0.37242085 1.0
S S79 1 0.86444543 0.12722031 0.87222246 1.0
S S80 1 0.86823294 0.20564050 0.39792167 1.0
S S81 1 0.38129003 0.20895284 0.86496713 1.0
S S82 1 0.86540644 0.16615220 0.87135036 1.0
S S83 1 0.37981803 0.33262417 0.38153769 1.0
S S84 1 0.86453362 0.24998129 0.38091625 1.0
S S85 1 0.39014065 0.25000681 0.86823526 1.0
S S86 1 0.37704280 0.37295489 0.38521940 1.0
S S87 1 0.87041705 0.21100210 0.86359603 1.0
S S88 1 0.87081679 0.28914697 0.39431258 1.0
S S89 1 0.37666512 0.29213043 0.87054222 1.0
S S90 1 0.87333815 0.25000969 0.86820101 1.0
S S91 1 0.37505498 0.41669444 0.37494005 1.0
S S92 1 0.86562753 0.33262678 0.38149291 1.0
S S93 1 0.39739369 0.33388274 0.86509883 1.0
S S94 1 0.37532253 0.45825989 0.37509928 1.0
S S95 1 0.86827281 0.29440511 0.86531973 1.0
S S96 1 0.37441592 0.37485472 0.87646924 1.0
S S97 1 0.86543259 0.37302921 0.39640210 1.0
S S98 1 0.86581408 0.33388033 0.86511212 1.0
S S99 1 0.37491662 0.50001897 0.37538306 1.0
S S100 1 0.87477304 0.41669603 0.37492658 1.0
S S101 1 0.40018764 0.41675150 0.86596467 1.0
S S102 1 0.37529043 0.54175323 0.37417096 1.0
S S103 1 0.86659212 0.45548797 0.40046511 1.0
S S104 1 0.86617500 0.37802085 0.86567920 1.0
S S105 1 0.37541382 0.45835089 0.87446962 1.0
S S106 1 0.86686150 0.41675134 0.86599495 1.0
S S107 1 0.37525485 0.58333061 0.37537212 1.0
S S108 1 0.87415070 0.50001892 0.37535154 1.0
S S109 1 0.39970595 0.49994835 0.86706949 1.0
S S110 1 0.37543631 0.62498515 0.37465676 1.0
S S111 1 0.86631309 0.46129885 0.86588246 1.0
S S112 1 0.86700587 0.53886369 0.39979042 1.0
S S113 1 0.37541835 0.54173572 0.87414724 1.0
S S114 1 0.86679227 0.49994730 0.86708366 1.0
S S115 1 0.37524124 0.66666725 0.37546394 1.0
S S116 1 0.87407809 0.58333097 0.37536881 1.0
S S117 1 0.39944088 0.58332690 0.86685924 1.0
S S118 1 0.86692338 0.54436297 0.86688810 1.0
S S119 1 0.37553737 0.70824364 0.37499345 1.0
S S120 1 0.86688916 0.62227975 0.39942258 1.0
S S121 1 0.37553881 0.62503475 0.87425504 1.0
S S122 1 0.86691706 0.58332944 0.86686384 1.0
S S123 1 0.37493730 0.74996217 0.37567677 1.0
S S124 1 0.87385833 0.66666674 0.37546417 1.0
S S125 1 0.39945837 0.66668099 0.86665102 1.0
S S126 1 0.37531767 0.70823006 0.87529961 1.0
S S127 1 0.86697874 0.62773803 0.86657778 1.0
S S128 1 0.86689126 0.70560863 0.39943052 1.0
S S129 1 0.37537574 0.79165047 0.37472094 1.0
S S130 1 0.86707592 0.66667730 0.86668793 1.0
S S131 1 0.37487928 0.83330562 0.37521601 1.0
S S132 1 0.87421617 0.74996085 0.37566352 1.0
S S133 1 0.39962758 0.75001699 0.86667873 1.0
S S134 1 0.86692636 0.71111787 0.86634147 1.0
S S135 1 0.86642584 0.78870516 0.40132720 1.0
S S136 1 0.37519185 0.79171392 0.87449798 1.0
S S137 1 0.37430371 0.87516367 0.37472836 1.0
S S138 1 0.86681327 0.75001783 0.86668752 1.0
S S139 1 0.37984666 0.91738061 0.37296551 1.0
S S140 1 0.87505288 0.83330434 0.37521870 1.0
S S141 1 0.40005363 0.83325785 0.86702576 1.0
S S142 1 0.37704443 0.87704265 0.86069399 1.0
S S143 1 0.86659674 0.79448592 0.86647813 1.0
S S144 1 0.86616097 0.87200989 0.40176882 1.0
S S145 1 0.37674337 0.95788287 0.37595970 1.0
S S146 1 0.86679763 0.83325587 0.86705593 1.0
S S147 1 0.86563997 0.91737963 0.37297257 1.0
S S148 1 0.39730491 0.91614140 0.87151983 1.0
S S149 1 0.86555181 0.87697493 0.87258865 1.0
S S150 1 0.86823093 0.95559783 0.39818386 1.0
S S151 1 0.38118863 0.95892531 0.86524009 1.0
S S152 1 0.86594676 0.91614424 0.87151312 1.0
S S153 1 0.87078106 0.96084283 0.86418117 1.0