TaH9N3F5
Alexandria ALEXAlex-ID: agm005221616 · 空间群: P2_1/c (#14)
基础信息
化学式
TaH9N3F5
Alex-ID
agm005221616
元素数
4
位点数
72
空间群
P2_1/c (#14)
晶系
monoclinic
体积
650.71
ų
晶胞参数 a
5.2637
Å
晶胞参数 b
11.9938
Å
晶胞参数 c
10.3182
Å
α 角
90.00
°
β 角
92.64
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
TaH9N3F5
Ta
4.00 · 5.6%
H
36.00 · 50.0%
N
12.00 · 16.7%
F
20.00 · 27.8%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.6567
eV/atom
校正后总能量
-407.1645
eV
原始总能量
-407.1645
eV
电子结构
间接带隙
4.6437
eV
直接带隙
4.6661
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C5D9_12_spg14
分解产物
TaH9N3F5
计算时间
2024-10-05 16:41:26
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: agm005221616).
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 agm005221616
data_agm005221616
_cell_length_a 5.26367
_cell_length_b 11.99380
_cell_length_c 10.31816
_cell_angle_alpha 90.00000
_cell_angle_beta 92.63993
_cell_angle_gamma 90.00000
_cell_volume 650.70769
_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
Ta1 Ta 0.45771 0.37371 0.76333 1.00000
Ta2 Ta 0.54229 0.87371 0.73667 1.00000
Ta3 Ta 0.54229 0.62629 0.23667 1.00000
Ta4 Ta 0.45771 0.12629 0.26333 1.00000
H1 H 0.03103 0.47966 0.64651 1.00000
H2 H 0.96897 0.97966 0.85349 1.00000
H3 H 0.96897 0.52034 0.35349 1.00000
H4 H 0.03103 0.02034 0.14651 1.00000
H5 H 0.27533 0.52261 0.56152 1.00000
H6 H 0.72467 0.02261 0.93848 1.00000
H7 H 0.72467 0.47739 0.43848 1.00000
H8 H 0.27533 0.97739 0.06152 1.00000
H9 H 0.22202 0.58055 0.70365 1.00000
H10 H 0.77798 0.08055 0.79635 1.00000
H11 H 0.77798 0.41945 0.29635 1.00000
H12 H 0.22202 0.91945 0.20365 1.00000
H13 H 0.54433 0.39533 0.03627 1.00000
H14 H 0.45567 0.89533 0.46373 1.00000
H15 H 0.45567 0.60467 0.96373 1.00000
H16 H 0.54433 0.10467 0.53627 1.00000
H17 H 0.66589 0.27255 0.00336 1.00000
H18 H 0.33411 0.77255 0.49664 1.00000
H19 H 0.33411 0.72745 0.99664 1.00000
H20 H 0.66589 0.22745 0.50336 1.00000
H21 H 0.82039 0.38726 0.96650 1.00000
H22 H 0.17961 0.88726 0.53350 1.00000
H23 H 0.17961 0.61274 0.03350 1.00000
H24 H 0.82039 0.11274 0.46650 1.00000
H25 H 0.32374 0.14574 0.79394 1.00000
H26 H 0.67626 0.64574 0.70606 1.00000
H27 H 0.67626 0.85426 0.20606 1.00000
H28 H 0.32374 0.35426 0.29394 1.00000
H29 H 0.07694 0.22831 0.81234 1.00000
H30 H 0.92306 0.72831 0.68766 1.00000
H31 H 0.92306 0.77169 0.18766 1.00000
H32 H 0.07694 0.27169 0.31234 1.00000
H33 H 0.27555 0.20477 0.93882 1.00000
H34 H 0.72445 0.70477 0.56118 1.00000
H35 H 0.72445 0.79523 0.06118 1.00000
H36 H 0.27555 0.29523 0.43882 1.00000
N1 N 0.21631 0.50694 0.65330 1.00000
N2 N 0.78369 0.00694 0.84670 1.00000
N3 N 0.78369 0.49306 0.34670 1.00000
N4 N 0.21631 0.99306 0.15330 1.00000
N5 N 0.64285 0.35206 0.96876 1.00000
N6 N 0.35715 0.85206 0.53124 1.00000
N7 N 0.35715 0.64794 0.03124 1.00000
N8 N 0.64285 0.14794 0.46876 1.00000
N9 N 0.26496 0.21644 0.84003 1.00000
N10 N 0.73504 0.71644 0.65997 1.00000
N11 N 0.73504 0.78356 0.15997 1.00000
N12 N 0.26496 0.28356 0.34003 1.00000
F1 F 0.17969 0.42038 0.87218 1.00000
F2 F 0.82031 0.92038 0.62782 1.00000
F3 F 0.82031 0.57962 0.12782 1.00000
F4 F 0.17969 0.07962 0.37218 1.00000
F5 F 0.61589 0.51709 0.82157 1.00000
F6 F 0.38411 0.01709 0.67843 1.00000
F7 F 0.38411 0.48291 0.17843 1.00000
F8 F 0.61589 0.98291 0.32157 1.00000
F9 F 0.66854 0.41919 0.61197 1.00000
F10 F 0.33146 0.91919 0.88803 1.00000
F11 F 0.33146 0.58081 0.38803 1.00000
F12 F 0.66854 0.08081 0.11197 1.00000
F13 F 0.26679 0.29721 0.62009 1.00000
F14 F 0.73321 0.79721 0.87991 1.00000
F15 F 0.73321 0.70279 0.37991 1.00000
F16 F 0.26679 0.20279 0.12009 1.00000
F17 F 0.72229 0.25535 0.75250 1.00000
F18 F 0.27771 0.75535 0.74750 1.00000
F19 F 0.27771 0.74465 0.24750 1.00000
F20 F 0.72229 0.24465 0.25250 1.00000
