基础信息
化学式
Ti3CuS6
MP-ID
mp-686094
元素数
3
位点数
120
密度
3.5601
g/cm³
体积
2,236.26
ų
晶胞参数 a
7.0603
Å
晶胞参数 b
7.0603
Å
晶胞参数 c
63.4863
Å
α 角
59.96
°
β 角
59.96
°
γ 角
60.00
°
空间群
P3m1
点群
3m
晶体系统
Trigonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 1.71 | 51.8032 | 100.0 | (0,0,1) |
| 15.37 | 5.7643 | 3.3 | (1,1,9) |
| 15.37 | 5.7634 | 3.3 | (1,0,0) |
| 15.37 | 5.7634 | 3.3 | (0,1,0) |
| 15.39 | 5.7559 | 3.3 | (0,0,9) |
| 17.77 | 4.9901 | 1.0 | (0,1,9) |
| 17.77 | 4.9901 | 1.0 | (1,0,9) |
| 17.78 | 4.9892 | 1.0 | (1,1,0) |
| 25.23 | 3.5301 | 3.4 | (2,1,9) |
| 25.23 | 3.5301 | 3.4 | (1,2,9) |
| 25.23 | 3.5300 | 3.4 | (1,-1,0) |
| 25.25 | 3.5270 | 3.4 | (1,1,18) |
| 25.26 | 3.5263 | 3.4 | (1,0,-9) |
| 25.26 | 3.5263 | 3.4 | (0,1,-9) |
| 29.68 | 3.0104 | 6.4 | (2,0,9) |
| 29.68 | 3.0104 | 6.4 | (0,2,9) |
| 29.68 | 3.0103 | 6.4 | (2,2,9) |
| 29.68 | 3.0096 | 12.8 | (2,1,18) |
| 29.69 | 3.0092 | 6.4 | (1,-1,-9) |
| 29.69 | 3.0092 | 6.4 | (1,-1,9) |
| 29.69 | 3.0090 | 6.4 | (2,1,0) |
| 29.69 | 3.0089 | 6.4 | (1,2,0) |
| 29.71 | 3.0072 | 6.4 | (0,1,18) |
| 29.71 | 3.0072 | 6.4 | (1,0,18) |
能量属性
形成能/原子
-1.48652
eV/atom
能量/原子
-6.74753
eV/atom
凸包距离
0.0022
eV/atom
未修正能量
-6.4457
eV/atom
体积/原子
18.64
ų
c/a 比
8.9920
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
No
总磁矩
2.3559
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001050
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8979
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.4655
J/mol·K
Ω 参数
0.1405
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
16.782%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4757
越小混合越稳定
VEC
5.900
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-50.537
kJ/mol 且负值为放热混合
熵归一化
0.8173
固溶体倾向
0
相趋势
AM
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-686094
参考引用
The crystal structure and related material properties of Ti3CuS6 were obtained from the Materials Project database (MP-ID: mp-686094, 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
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ti3CuS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06028127
_cell_length_b 7.06025899
_cell_length_c 63.48630281
_cell_angle_alpha 59.95727896
_cell_angle_beta 59.95750620
_cell_angle_gamma 59.99813822
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3CuS6
_chemical_formula_sum 'Ti36 Cu12 S72'
_cell_volume 2236.25631352
_cell_formula_units_Z 12
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 0.00218675 0.49709023 0.05595604 1.0
Ti Ti1 1 0.49709104 0.00218609 0.05595609 1.0
Ti Ti2 1 0.49583683 0.49583545 0.00139094 1.0
Ti Ti3 1 0.00745463 0.49960094 0.16593336 1.0
Ti Ti4 1 0.49708961 0.49708862 0.05595619 1.0
Ti Ti5 1 0.49960017 0.00745405 0.16593331 1.0
Ti Ti6 1 0.50074023 0.50073813 0.11086176 1.0
Ti Ti7 1 0.00938254 0.49691111 0.27742461 1.0
Ti Ti8 1 0.49960999 0.49961214 0.16592891 1.0
Ti Ti9 1 0.49691182 0.00938137 0.27742470 1.0
Ti Ti10 1 0.49710843 0.49711218 0.22317980 1.0
Ti Ti11 1 0.00628766 0.49969022 0.38825822 1.0
Ti Ti12 1 0.49685522 0.49685456 0.27742430 1.0
Ti Ti13 1 0.49968965 0.00628689 0.38825849 1.0
Ti Ti14 1 0.49685456 0.49685340 0.33438337 1.0
Ti Ti15 1 0.99989152 0.50011189 0.49998683 1.0
Ti Ti16 1 0.49969309 0.49969425 0.38825910 1.0
Ti Ti17 1 0.50011215 0.99989198 0.49998620 1.0
Ti Ti18 1 0.50000262 0.50000205 0.44445423 1.0
Ti Ti19 1 0.00001660 0.49997798 0.61111454 1.0
Ti Ti20 1 0.50013675 0.50013742 0.49999080 1.0
Ti Ti21 1 0.49997945 0.00001581 0.61111440 1.0
Ti Ti22 1 0.49994641 0.49994573 0.55556970 1.0
Ti Ti23 1 -0.00008857 0.50000652 0.72222980 1.0
Ti Ti24 1 0.49997101 0.49997144 0.61111253 1.0
Ti Ti25 1 0.50000582 -0.00008804 0.72222983 1.0
Ti Ti26 1 0.50004989 0.50004902 0.66664823 1.0
Ti Ti27 1 0.00294551 0.49735104 0.83359815 1.0
Ti Ti28 1 0.50000626 0.50000696 0.72222624 1.0
Ti Ti29 1 0.49735000 0.00294682 0.83359815 1.0
Ti Ti30 1 0.50004079 0.50004014 0.77775652 1.0
Ti Ti31 1 0.00957054 0.49678930 0.94409497 1.0
Ti Ti32 1 0.49730861 0.49730850 0.83360018 1.0
Ti Ti33 1 0.49678996 0.00957110 0.94409485 1.0
Ti Ti34 1 0.49672506 0.49672474 0.88998389 1.0
Ti Ti35 1 0.49676484 0.49676494 0.94410132 1.0
Cu Cu36 1 0.12504423 0.12504643 0.45832141 1.0
Cu Cu37 1 0.87505219 0.87505083 0.20830538 1.0
Cu Cu38 1 0.12494756 0.12494818 0.56946376 1.0
Cu Cu39 1 0.87509439 0.87508727 0.31941065 1.0
Cu Cu40 1 0.12496923 0.12497254 0.68057054 1.0
Cu Cu41 1 0.87518097 0.87517793 0.43048809 1.0
Cu Cu42 1 0.12497250 0.12497252 0.79168518 1.0
Cu Cu43 1 0.87500656 0.87499938 0.54166157 1.0
Cu Cu44 1 0.87501097 0.87500989 0.65277261 1.0
Cu Cu45 1 0.87500349 0.87499746 0.76387929 1.0
Cu Cu46 1 0.87486080 0.87486135 0.87502771 1.0
Cu Cu47 1 0.87486945 0.87486974 0.98614964 1.0
S S48 1 0.25511055 0.25511163 0.02818699 1.0
S S49 1 0.25464930 0.25464848 0.08179910 1.0
S S50 1 0.25505874 0.73611877 0.02819370 1.0
S S51 1 0.73612229 0.25505642 0.02819341 1.0
S S52 1 0.25409396 0.25408687 0.13951364 1.0
S S53 1 0.26462640 0.74557075 0.08269896 1.0
S S54 1 0.25462150 0.25461413 0.19291194 1.0
S S55 1 0.74557223 0.26462656 0.08269861 1.0
S S56 1 0.25403483 0.73618472 0.13952584 1.0
S S57 1 0.74517069 0.74516900 0.02938271 1.0
S S58 1 0.74548500 0.74548637 0.08271023 1.0
S S59 1 0.73618255 0.25402924 0.13952595 1.0
S S60 1 0.25446209 0.25447378 0.25050293 1.0
S S61 1 0.26503550 0.74456737 0.19398594 1.0
S S62 1 0.25439769 0.25440122 0.30410539 1.0
S S63 1 0.74456067 0.26503842 0.19398616 1.0
S S64 1 0.25443947 0.73652687 0.25051298 1.0
S S65 1 0.74465028 0.74465789 0.14065158 1.0
S S66 1 0.74451925 0.74452435 0.19398994 1.0
S S67 1 0.73652471 0.25444290 0.25051296 1.0
S S68 1 0.25421137 0.25421000 0.36169232 1.0
S S69 1 0.26532850 0.74482417 0.30500610 1.0
S S70 1 0.25462841 0.25462668 0.41513408 1.0
S S71 1 0.74482727 0.26532488 0.30500600 1.0
S S72 1 0.25422382 0.73635559 0.36170030 1.0
S S73 1 0.74474943 0.74474628 0.25174442 1.0
S S74 1 0.74477306 0.74476911 0.30501277 1.0
S S75 1 0.73635333 0.25422114 0.36170084 1.0
S S76 1 0.26496831 0.74461533 0.41619251 1.0
S S77 1 0.25479153 0.25479325 0.47274786 1.0
S S78 1 0.74461226 0.26497015 0.41619273 1.0
S S79 1 0.25477492 0.25477245 0.52618262 1.0
S S80 1 0.74495667 0.74496292 0.36277801 1.0
S S81 1 0.25480534 0.73569975 0.47275083 1.0
S S82 1 0.74463380 0.74463783 0.41619722 1.0
S S83 1 0.73569920 0.25480397 0.47275104 1.0
S S84 1 0.25471329 0.25471282 0.58387357 1.0
S S85 1 0.26433843 0.74521527 0.52724459 1.0
S S86 1 0.25470172 0.73568933 0.58387743 1.0
S S87 1 0.74521133 0.26433666 0.52724478 1.0
S S88 1 0.25472213 0.25472482 0.63731015 1.0
S S89 1 0.74519288 0.74519169 0.47381985 1.0
S S90 1 0.74526270 0.74526640 0.52723571 1.0
S S91 1 0.73568794 0.25470184 0.58387731 1.0
S S92 1 0.26421518 0.74528100 0.63836026 1.0
S S93 1 0.25469149 0.25469274 0.69497886 1.0
S S94 1 0.74527785 0.26421806 0.63836043 1.0
S S95 1 0.25478388 0.25478487 0.74840734 1.0
S S96 1 0.25472764 0.73579437 0.69497102 1.0
S S97 1 0.74520263 0.74520500 0.58493049 1.0
S S98 1 0.74529762 0.74529721 0.63835775 1.0
S S99 1 0.73579464 0.25472742 0.69497081 1.0
S S100 1 0.26420239 0.74526322 0.74947223 1.0
S S101 1 0.25498199 0.25497977 0.80600929 1.0
S S102 1 0.25472955 0.25472784 0.85954339 1.0
S S103 1 0.74526142 0.26420460 0.74947228 1.0
S S104 1 0.25501545 0.73594760 0.80600671 1.0
S S105 1 0.74526922 0.74527014 0.69602908 1.0
S S106 1 0.74526691 0.74526439 0.74947219 1.0
S S107 1 0.73594828 0.25501387 0.80600688 1.0
S S108 1 0.26499763 0.74547874 0.86044966 1.0
S S109 1 0.25457690 0.25457681 0.91714084 1.0
S S110 1 0.74548348 0.26499382 0.86044956 1.0
S S111 1 0.25456491 0.25456553 0.97071704 1.0
S S112 1 0.74502708 0.74502807 0.80721209 1.0
S S113 1 0.25456334 0.73657970 0.91714593 1.0
S S114 1 0.74545424 0.74545202 0.86045432 1.0
S S115 1 0.73658070 0.25456248 0.91714580 1.0
S S116 1 0.26573152 0.74508116 0.97157041 1.0
S S117 1 0.74507997 0.26573323 0.97157042 1.0
S S118 1 0.74486673 0.74486743 0.91836926 1.0
S S119 1 0.74499230 0.74499227 0.97158531 1.0
