K4SnTe4
Alexandria ALEXAlex-ID: agm014616097 · 空间群: P-43n (#218)
基础信息
化学式
K4SnTe4
Alex-ID
agm014616097
元素数
3
位点数
72
空间群
P-43n (#218)
晶系
cubic
体积
3,095.41
ų
晶胞参数 a
14.5738
Å
晶胞参数 b
14.5738
Å
晶胞参数 c
14.5738
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
K4SnTe4
K
32.00 · 44.4%
Sn
8.00 · 11.1%
Te
32.00 · 44.4%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.8458
eV/atom
校正后总能量
-228.7212
eV
原始总能量
-228.7211
eV
电子结构
间接带隙
1.6306
eV
直接带隙
1.6306
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB
其他信息
原型 ID
AB4C4_5_spg218
分解产物
K4SnTe4
计算时间
2024-12-28 03:49:20
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: agm014616097).
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 agm014616097
data_agm014616097
_cell_length_a 14.57379
_cell_length_b 14.57379
_cell_length_c 14.57379
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3095.40767
_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
K1 K 0.90739 0.64682 0.87042 1.00000
K2 K 0.35323 0.35323 0.64677 1.00000
K3 K 0.35318 0.87042 0.09261 1.00000
K4 K 0.37042 0.85318 0.59261 1.00000
K5 K 0.35318 0.12958 0.90739 1.00000
K6 K 0.85318 0.59261 0.37042 1.00000
K7 K 0.40739 0.37042 0.14682 1.00000
K8 K 0.35323 0.64677 0.35323 1.00000
K9 K 0.14677 0.85323 0.85323 1.00000
K10 K 0.64677 0.35323 0.35323 1.00000
K11 K 0.14677 0.14677 0.14677 1.00000
K12 K 0.59261 0.37042 0.85318 1.00000
K13 K 0.85323 0.14677 0.85323 1.00000
K14 K 0.87042 0.09261 0.35318 1.00000
K15 K 0.62958 0.14682 0.59261 1.00000
K16 K 0.12958 0.09261 0.64682 1.00000
K17 K 0.09261 0.35318 0.87042 1.00000
K18 K 0.64682 0.87042 0.90739 1.00000
K19 K 0.14682 0.40739 0.37042 1.00000
K20 K 0.64682 0.12958 0.09261 1.00000
K21 K 0.12958 0.90739 0.35318 1.00000
K22 K 0.62958 0.85318 0.40739 1.00000
K23 K 0.85318 0.40739 0.62958 1.00000
K24 K 0.09261 0.64682 0.12958 1.00000
K25 K 0.14682 0.59261 0.62958 1.00000
K26 K 0.37042 0.14682 0.40739 1.00000
K27 K 0.59261 0.62958 0.14682 1.00000
K28 K 0.64677 0.64677 0.64677 1.00000
K29 K 0.85323 0.85323 0.14677 1.00000
K30 K 0.40739 0.62958 0.85318 1.00000
K31 K 0.87042 0.90739 0.64682 1.00000
K32 K 0.90739 0.35318 0.12958 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Sn2 Sn 0.50000 0.00000 0.75000 1.00000
Sn3 Sn 0.50000 0.00000 0.25000 1.00000
Sn4 Sn 0.00000 0.75000 0.50000 1.00000
Sn5 Sn 0.50000 0.50000 0.50000 1.00000
Sn6 Sn 0.25000 0.50000 0.00000 1.00000
Sn7 Sn 0.00000 0.25000 0.50000 1.00000
Sn8 Sn 0.75000 0.50000 0.00000 1.00000
Te1 Te 0.37810 0.10428 0.64727 1.00000
Te2 Te 0.60428 0.87810 0.14727 1.00000
Te3 Te 0.35273 0.62190 0.10428 1.00000
Te4 Te 0.89572 0.64727 0.62190 1.00000
Te5 Te 0.12190 0.85273 0.60428 1.00000
Te6 Te 0.12190 0.14727 0.39572 1.00000
Te7 Te 0.10971 0.89029 0.10971 1.00000
Te8 Te 0.87810 0.14727 0.60428 1.00000
Te9 Te 0.35273 0.37810 0.89572 1.00000
Te10 Te 0.64727 0.37810 0.10428 1.00000
Te11 Te 0.89029 0.89029 0.89029 1.00000
Te12 Te 0.39572 0.87810 0.85273 1.00000
Te13 Te 0.39572 0.12190 0.14727 1.00000
Te14 Te 0.60971 0.60971 0.39029 1.00000
Te15 Te 0.14727 0.60428 0.87810 1.00000
Te16 Te 0.10971 0.10971 0.89029 1.00000
Te17 Te 0.64727 0.62190 0.89572 1.00000
Te18 Te 0.10428 0.64727 0.37810 1.00000
Te19 Te 0.85273 0.60428 0.12190 1.00000
Te20 Te 0.39029 0.60971 0.60971 1.00000
Te21 Te 0.85273 0.39572 0.87810 1.00000
Te22 Te 0.39029 0.39029 0.39029 1.00000
Te23 Te 0.37810 0.89572 0.35273 1.00000
Te24 Te 0.10428 0.35273 0.62190 1.00000
Te25 Te 0.60971 0.39029 0.60971 1.00000
Te26 Te 0.87810 0.85273 0.39572 1.00000
Te27 Te 0.62190 0.10428 0.35273 1.00000
Te28 Te 0.14727 0.39572 0.12190 1.00000
Te29 Te 0.60428 0.12190 0.85273 1.00000
Te30 Te 0.89029 0.10971 0.10971 1.00000
Te31 Te 0.62190 0.89572 0.64727 1.00000
Te32 Te 0.89572 0.35273 0.37810 1.00000
