TiH8(OF2)3
Alexandria ALEXAlex-ID: agm005242079 · 空间群: Pnma (#62)
基础信息
化学式
TiH8(OF2)3
Alex-ID
agm005242079
元素数
4
位点数
72
空间群
Pnma (#62)
晶系
orthorhombic
体积
734.56
ų
晶胞参数 a
6.6976
Å
晶胞参数 b
8.2429
Å
晶胞参数 c
13.3054
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
TiH8(OF2)3
Ti
4.00 · 5.6%
H
32.00 · 44.4%
O
12.00 · 16.7%
F
24.00 · 33.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.1912
eV/atom
校正后总能量
-386.6113
eV
原始总能量
-378.1838
eV
电子结构
间接带隙
4.2621
eV
直接带隙
4.2631
eV
费米能级态密度
0.0000
总磁矩
0.2988
μB
其他信息
原型 ID
AB3C6D8_18_spg62
分解产物
TiH8(OF2)3
计算时间
2024-10-05 13:49:20
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005242079).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}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
# CIF generated by HEAS from Alexandria entry agm005242079
data_agm005242079
_cell_length_a 6.69764
_cell_length_b 8.24287
_cell_length_c 13.30543
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 734.56267
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti1 Ti 0.62303 0.25139 0.68229 1.00000
Ti2 Ti 0.87697 0.25139 0.18229 1.00000
Ti3 Ti 0.37697 0.75139 0.31771 1.00000
Ti4 Ti 0.12303 0.75139 0.81771 1.00000
H1 H 0.54557 0.60337 0.88158 1.00000
H2 H 0.95136 0.89975 0.38274 1.00000
H3 H 0.45443 0.10337 0.11842 1.00000
H4 H 0.04864 0.39975 0.61726 1.00000
H5 H 0.45136 0.39975 0.11726 1.00000
H6 H 0.04557 0.10337 0.61842 1.00000
H7 H 0.54864 0.89975 0.88274 1.00000
H8 H 0.95443 0.60337 0.38158 1.00000
H9 H 0.63438 0.42006 0.88859 1.00000
H10 H 0.86420 0.08161 0.39045 1.00000
H11 H 0.36562 0.92006 0.11141 1.00000
H12 H 0.13580 0.58161 0.60955 1.00000
H13 H 0.36420 0.58161 0.10955 1.00000
H14 H 0.13438 0.92006 0.61141 1.00000
H15 H 0.63580 0.08161 0.89045 1.00000
H16 H 0.86562 0.42006 0.38859 1.00000
H17 H 0.55602 0.75149 0.54050 1.00000
H18 H 0.94398 0.75149 0.04050 1.00000
H19 H 0.44398 0.25149 0.45950 1.00000
H20 H 0.05602 0.25149 0.95950 1.00000
H21 H 0.64648 0.64808 0.63912 1.00000
H22 H 0.85409 0.85465 0.13927 1.00000
H23 H 0.35352 0.14808 0.36088 1.00000
H24 H 0.14591 0.35465 0.86073 1.00000
H25 H 0.35409 0.35465 0.36073 1.00000
H26 H 0.14648 0.14808 0.86088 1.00000
H27 H 0.64591 0.85465 0.63927 1.00000
H28 H 0.85352 0.64808 0.13912 1.00000
H29 H 0.50297 0.50126 0.99703 1.00000
H30 H 0.49703 0.00126 0.00297 1.00000
H31 H 0.00297 0.00126 0.50297 1.00000
H32 H 0.99703 0.50126 0.49703 1.00000
O1 O 0.60848 0.52159 0.92737 1.00000
O2 O 0.89092 0.98083 0.42923 1.00000
O3 O 0.39152 0.02159 0.07263 1.00000
O4 O 0.10908 0.48083 0.57077 1.00000
O5 O 0.39092 0.48083 0.07077 1.00000
O6 O 0.10848 0.02159 0.57263 1.00000
O7 O 0.60908 0.98083 0.92923 1.00000
O8 O 0.89152 0.52159 0.42737 1.00000
O9 O 0.65787 0.75148 0.59764 1.00000
O10 O 0.84213 0.75148 0.09764 1.00000
O11 O 0.34213 0.25148 0.40236 1.00000
O12 O 0.15787 0.25148 0.90236 1.00000
F1 F 0.67249 0.25238 0.82623 1.00000
F2 F 0.82751 0.25238 0.32623 1.00000
F3 F 0.32751 0.75238 0.17377 1.00000
F4 F 0.17249 0.75238 0.67377 1.00000
F5 F 0.63735 0.48062 0.68447 1.00000
F6 F 0.86455 0.02219 0.18482 1.00000
F7 F 0.36265 0.98062 0.31553 1.00000
F8 F 0.13545 0.52219 0.81518 1.00000
F9 F 0.36455 0.52219 0.31518 1.00000
F10 F 0.13735 0.98062 0.81553 1.00000
F11 F 0.63545 0.02219 0.68482 1.00000
F12 F 0.86265 0.48062 0.18447 1.00000
F13 F 0.91370 0.24998 0.66422 1.00000
F14 F 0.58630 0.24998 0.16422 1.00000
F15 F 0.08630 0.74998 0.33578 1.00000
F16 F 0.41370 0.74998 0.83578 1.00000
F17 F 0.59672 0.25142 0.54060 1.00000
F18 F 0.90328 0.25142 0.04060 1.00000
F19 F 0.40328 0.75142 0.45940 1.00000
F20 F 0.09672 0.75142 0.95940 1.00000
F21 F 0.35665 0.25185 0.70425 1.00000
F22 F 0.14335 0.25185 0.20425 1.00000
F23 F 0.64335 0.75185 0.29575 1.00000
F24 F 0.85665 0.75185 0.79575 1.00000
