Nd11Ti16O48
传统材料 TRAMP-ID: mp-1173643 · 空间群: Amm2 (#38)
基础信息
化学式
Nd11Ti16O48
MP-ID
mp-1173643
元素数
3
位点数
150
密度
5.3957
g/cm³
体积
1,920.68
ų
晶胞参数 a
5.4741
Å
晶胞参数 b
5.4741
Å
晶胞参数 c
64.0986
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.59
°
空间群
Amm2
点群
mm2
晶体系统
Orthorhombic
Bravais 格子
oC
稳定性
No
堆积分数
-
能量属性
形成能/原子
-3.58812
eV/atom
能量/原子
-9.13851
eV/atom
凸包距离
0.0943
eV/atom
未修正能量
-8.6988
eV/atom
体积/原子
12.80
ų
c/a 比
11.7094
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
1.6068
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.000840
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
O · 0.640
元素家族
N/A
溶质分数
0.360
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.543
家族
O-rich Multi-Component
基质元素
O · 0.640
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-1173643
参考引用
The crystal structure and related material properties of Nd11Ti16O48 were obtained from the Materials Project database (MP-ID: mp-1173643, 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_Nd11Ti16O48
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47412016
_cell_length_b 5.47412063
_cell_length_c 64.09862744
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.58749957
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd11Ti16O48
_chemical_formula_sum 'Nd22 Ti32 O96'
_cell_volume 1920.67811638
_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
Nd Nd0 1 0.25119087 0.74880813 0.06827216 1.0
Nd Nd1 1 0.25119087 0.74880813 0.55672784 1.0
Nd Nd2 1 0.24987001 0.75012999 0.81250000 1.0
Nd Nd3 1 0.24986097 0.75013903 0.00242576 1.0
Nd Nd4 1 0.25934346 0.74065654 0.13161301 1.0
Nd Nd5 1 0.25196416 0.74803584 0.25203606 1.0
Nd Nd6 1 0.25196416 0.74803584 0.37296394 1.0
Nd Nd7 1 0.24986097 0.75013903 0.62257424 1.0
Nd Nd8 1 0.25934346 0.74065654 0.49338699 1.0
Nd Nd9 1 0.25186988 0.74813012 0.74656962 1.0
Nd Nd10 1 0.25186988 0.74813012 0.87843038 1.0
Nd Nd11 1 0.74890397 0.25109603 0.00180592 1.0
Nd Nd12 1 0.74593709 0.25406291 0.13199943 1.0
Nd Nd13 1 0.74757512 0.25242488 0.37299821 1.0
Nd Nd14 1 0.74593709 0.25406291 0.49300057 1.0
Nd Nd15 1 0.74757512 0.25242488 0.25200179 1.0
Nd Nd16 1 0.74890397 0.25109603 0.62319408 1.0
Nd Nd17 1 0.74601705 0.25398295 0.74731674 1.0
Nd Nd18 1 0.74601705 0.25398295 0.87768326 1.0
Nd Nd19 1 0.74447343 0.25552657 0.81250000 1.0
Nd Nd20 1 0.74842021 0.25157979 0.68379594 1.0
Nd Nd21 1 0.74842021 0.25157979 0.94120406 1.0
Ti Ti22 1 0.24532006 0.25163329 0.03411814 1.0
Ti Ti23 1 0.24932236 0.24495401 0.16314025 1.0
Ti Ti24 1 0.25038966 0.25036130 0.28441605 1.0
Ti Ti25 1 0.25397860 0.25354626 0.09567458 1.0
Ti Ti26 1 0.25158971 0.25570299 0.40452012 1.0
Ti Ti27 1 0.25158971 0.25570299 0.22047988 1.0
Ti Ti28 1 0.25397860 0.25354626 0.52932542 1.0
Ti Ti29 1 0.25038966 0.25036130 0.34058395 1.0
Ti Ti30 1 0.25433495 0.25429248 0.65563937 1.0
Ti Ti31 1 0.24932236 0.24495401 0.46185975 1.0
Ti Ti32 1 0.24877917 0.24757390 0.78088344 1.0
Ti Ti33 1 0.24532006 0.25163329 0.59088186 1.0
Ti Ti34 1 0.25116604 0.24580682 0.90923625 1.0
Ti Ti35 1 0.25116604 0.24580682 0.71576375 1.0
Ti Ti36 1 0.24877917 0.24757390 0.84411656 1.0
Ti Ti37 1 0.25433495 0.25429248 0.96936063 1.0
Ti Ti38 1 0.74836671 0.75467994 0.03411814 1.0
Ti Ti39 1 0.75504599 0.75067764 0.16314025 1.0
Ti Ti40 1 0.74963870 0.74961034 0.28441605 1.0
Ti Ti41 1 0.74429701 0.74841029 0.40452012 1.0
Ti Ti42 1 0.74645374 0.74602140 0.09567458 1.0
Ti Ti43 1 0.74645374 0.74602140 0.52932542 1.0
Ti Ti44 1 0.74570752 0.74566505 0.65563937 1.0
Ti Ti45 1 0.75242610 0.75122083 0.78088344 1.0
Ti Ti46 1 0.74429701 0.74841029 0.22047988 1.0
Ti Ti47 1 0.74963870 0.74961034 0.34058395 1.0
Ti Ti48 1 0.75504599 0.75067764 0.46185975 1.0
Ti Ti49 1 0.75419318 0.74883296 0.90923625 1.0
Ti Ti50 1 0.74836671 0.75467994 0.59088186 1.0
Ti Ti51 1 0.75419318 0.74883296 0.71576375 1.0
Ti Ti52 1 0.75242610 0.75122083 0.84411656 1.0
Ti Ti53 1 0.74570752 0.74566505 0.96936063 1.0
O O54 1 0.99262643 0.00737357 0.52582940 1.0
O O55 1 0.00842525 0.99157475 0.64901740 1.0
O O56 1 0.98684584 0.50219801 0.02637047 1.0
O O57 1 0.00232007 0.49708567 0.15340202 1.0
O O58 1 0.00036148 0.49983521 0.27758946 1.0
O O59 1 0.00092642 0.49958292 0.40156984 1.0
O O60 1 0.02868185 0.52531466 0.53209658 1.0
O O61 1 0.97069245 0.47324725 0.65616881 1.0
O O62 1 0.98767286 0.48610640 0.78274357 1.0
O O63 1 0.00934575 0.50304343 0.90248678 1.0
O O64 1 0.99983752 0.00016248 0.02348263 1.0
O O65 1 0.00298305 0.99701695 0.15093336 1.0
O O66 1 0.00005380 0.99994620 0.27471706 1.0
O O67 1 0.00005380 0.99994620 0.35028294 1.0
O O68 1 0.00043821 0.99956179 0.39780254 1.0
O O69 1 0.00298305 0.99701695 0.47406664 1.0
O O70 1 0.99983752 0.00016248 0.60151737 1.0
O O71 1 0.99323906 0.00676094 0.72532322 1.0
O O72 1 0.01386778 0.98613222 0.77325152 1.0
O O73 1 0.01386778 0.98613222 0.85174848 1.0
O O74 1 0.99323906 0.00676094 0.89967678 1.0
O O75 1 0.21107507 0.19810757 0.06074749 1.0
O O76 1 0.21363295 0.21072329 0.18903354 1.0
O O77 1 0.21552062 0.21521048 0.31250000 1.0
O O78 1 0.21363295 0.21072329 0.43596646 1.0
O O79 1 0.21107507 0.19810757 0.56425251 1.0
O O80 1 0.19313478 0.21378346 0.68799401 1.0
O O81 1 0.19134093 0.18850588 0.81250000 1.0
O O82 1 0.19313478 0.21378346 0.93700599 1.0
O O83 1 0.30051620 0.31171298 0.99798872 1.0
O O84 1 0.30357751 0.29418078 0.12305122 1.0
O O85 1 0.29924421 0.29806560 0.37478378 1.0
O O86 1 0.29924421 0.29806560 0.25021622 1.0
O O87 1 0.30051620 0.31171298 0.62701128 1.0
O O88 1 0.30357751 0.29418078 0.50194878 1.0
O O89 1 0.30770182 0.30786181 0.75104116 1.0
O O90 1 0.30770182 0.30786181 0.87395884 1.0
O O91 1 0.49780199 0.01315416 0.02637047 1.0
O O92 1 0.50041708 0.99907358 0.22343016 1.0
O O93 1 0.50041708 0.99907358 0.40156984 1.0
O O94 1 0.47468534 0.97131815 0.53209658 1.0
O O95 1 0.50291433 0.99767993 0.47159798 1.0
O O96 1 0.49780199 0.01315416 0.59862953 1.0
O O97 1 0.49695657 0.99065425 0.72251322 1.0
O O98 1 0.51389360 0.01232714 0.84225643 1.0
O O99 1 0.46496684 0.53503316 0.03454645 1.0
O O100 1 0.50178515 0.49821485 0.15715482 1.0
O O101 1 0.50090840 0.49909160 0.21642551 1.0
O O102 1 0.50027695 0.49972305 0.28334802 1.0
O O103 1 0.50027695 0.49972305 0.34165198 1.0
O O104 1 0.50090840 0.49909160 0.40857449 1.0
O O105 1 0.50765557 0.49234443 0.08681943 1.0
O O106 1 0.50765557 0.49234443 0.53818057 1.0
O O107 1 0.50178515 0.49821485 0.46784518 1.0
O O108 1 0.46496684 0.53503316 0.59045355 1.0
O O109 1 0.49407067 0.50592933 0.66282598 1.0
O O110 1 0.53177693 0.46822307 0.71393173 1.0
O O111 1 0.49136958 0.50863042 0.83567906 1.0
O O112 1 0.53177693 0.46822307 0.91106827 1.0
O O113 1 0.49136958 0.50863042 0.78932094 1.0
O O114 1 0.49407067 0.50592933 0.96217402 1.0
O O115 1 0.47468534 0.97131815 0.09290342 1.0
O O116 1 0.50291433 0.99767993 0.15340202 1.0
O O117 1 0.50016479 0.99963852 0.34741054 1.0
O O118 1 0.50016479 0.99963852 0.27758946 1.0
O O119 1 0.52675275 0.02930755 0.65616881 1.0
O O120 1 0.49695657 0.99065425 0.90248678 1.0
O O121 1 0.51389360 0.01232714 0.78274357 1.0
O O122 1 0.52675275 0.02930755 0.96883119 1.0
O O123 1 0.68828702 0.69948380 0.99798872 1.0
O O124 1 0.70581922 0.69642249 0.12305122 1.0
O O125 1 0.70193440 0.70075579 0.25021622 1.0
O O126 1 0.70193440 0.70075579 0.37478378 1.0
O O127 1 0.70581922 0.69642249 0.50194878 1.0
O O128 1 0.68828702 0.69948380 0.62701128 1.0
O O129 1 0.69213819 0.69229818 0.75104116 1.0
O O130 1 0.69213819 0.69229818 0.87395884 1.0
O O131 1 0.80189243 0.78892493 0.06074749 1.0
O O132 1 0.78927671 0.78636705 0.18903354 1.0
O O133 1 0.78478952 0.78447938 0.31250000 1.0
O O134 1 0.78927671 0.78636705 0.43596646 1.0
O O135 1 0.80189243 0.78892493 0.56425251 1.0
O O136 1 0.78621654 0.80686522 0.68799401 1.0
O O137 1 0.81149412 0.80865907 0.81250000 1.0
O O138 1 0.78621654 0.80686522 0.93700599 1.0
O O139 1 0.99262643 0.00737357 0.09917060 1.0
O O140 1 0.00043821 0.99956179 0.22719746 1.0
O O141 1 0.00842525 0.99157475 0.97598260 1.0
O O142 1 0.02868185 0.52531466 0.09290342 1.0
O O143 1 0.00092642 0.49958292 0.22343016 1.0
O O144 1 0.00036148 0.49983521 0.34741054 1.0
O O145 1 0.00232007 0.49708567 0.47159798 1.0
O O146 1 0.98684584 0.50219801 0.59862953 1.0
O O147 1 0.00934575 0.50304343 0.72251322 1.0
O O148 1 0.98767286 0.48610640 0.84225643 1.0
O O149 1 0.97069245 0.47324725 0.96883119 1.0