Te2AsCNF6
Alexandria ALEXAlex-ID: agm006232175 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E6_37_spg14
AsF3 TeF4 TeN2 Te C
2024-08-25 00:18:27.367470
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006232175).
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
@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...
# CIF generated by HEAS from Alexandria entry agm006232175
data_agm006232175
_cell_length_a 10.60369
_cell_length_b 6.95693
_cell_length_c 13.54707
_cell_angle_alpha 64.82857
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 904.45596
_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
Te1 Te 0.90671 0.26564 0.60328 1.00000
Te2 Te 0.34623 0.34644 0.05258 1.00000
Te3 Te 0.15377 0.34644 0.55258 1.00000
Te4 Te 0.65377 0.65356 0.94742 1.00000
Te5 Te 0.09329 0.73436 0.39672 1.00000
Te6 Te 0.59329 0.26564 0.10328 1.00000
Te7 Te 0.84623 0.65356 0.44742 1.00000
Te8 Te 0.40671 0.73436 0.89672 1.00000
As1 As 0.94178 0.31127 0.21527 1.00000
As2 As 0.55822 0.31127 0.71527 1.00000
As3 As 0.05822 0.68873 0.78473 1.00000
As4 As 0.44178 0.68873 0.28473 1.00000
C1 C 0.06433 0.00479 0.99405 1.00000
C2 C 0.93567 0.99521 0.00595 1.00000
C3 C 0.43567 0.00479 0.49405 1.00000
C4 C 0.56433 0.99521 0.50595 1.00000
N1 N 0.32609 0.01299 0.48394 1.00000
N2 N 0.67391 0.98701 0.51606 1.00000
N3 N 0.82609 0.98701 0.01606 1.00000
N4 N 0.17391 0.01299 0.98394 1.00000
F1 F 0.18376 0.57126 0.74499 1.00000
F2 F 0.47070 0.54809 0.66763 1.00000
F3 F 0.52930 0.45191 0.33237 1.00000
F4 F 0.51063 0.78003 0.15341 1.00000
F5 F 0.13069 0.60962 0.91592 1.00000
F6 F 0.06371 0.18412 0.17471 1.00000
F7 F 0.48937 0.21997 0.84659 1.00000
F8 F 0.31624 0.57126 0.24499 1.00000
F9 F 0.36931 0.60962 0.41592 1.00000
F10 F 0.43629 0.18412 0.67471 1.00000
F11 F 0.64683 0.06702 0.76146 1.00000
F12 F 0.14683 0.93298 0.73854 1.00000
F13 F 0.63069 0.39038 0.58408 1.00000
F14 F 0.35317 0.93298 0.23854 1.00000
F15 F 0.98937 0.78003 0.65341 1.00000
F16 F 0.02930 0.54809 0.16763 1.00000
F17 F 0.86931 0.39038 0.08408 1.00000
F18 F 0.56371 0.81588 0.32529 1.00000
F19 F 0.93629 0.81588 0.82529 1.00000
F20 F 0.01063 0.21997 0.34659 1.00000
F21 F 0.81624 0.42874 0.25501 1.00000
F22 F 0.68376 0.42874 0.75501 1.00000
F23 F 0.97070 0.45191 0.83237 1.00000
F24 F 0.85317 0.06702 0.26146 1.00000
