K8TiGeAs5
Alexandria ALEXAlex-ID: agm022143457 · 空间群: C2/c (#15)
基础信息
化学式
K8TiGeAs5
Alex-ID
agm022143457
元素数
4
位点数
60
空间群
C2/c (#15)
晶系
monoclinic
体积
1,989.62
ų
晶胞参数 a
16.4490
Å
晶胞参数 b
16.4490
Å
晶胞参数 c
13.5562
Å
α 角
84.05
°
β 角
84.05
°
γ 角
33.07
°
组成
元素组成（原子分数）
组成信息
化学式
K8TiGeAs5
K
32.00 · 53.3%
Ti
4.00 · 6.7%
Ge
4.00 · 6.7%
As
20.00 · 33.3%
能量与稳定性
凸包上方能量
0.0127
eV/atom
形成能
-0.4821
eV/atom
校正后总能量
-207.2368
eV
原始总能量
-207.2368
eV
电子结构
间接带隙
0.0040
eV
直接带隙
0.0040
eV
费米能级态密度
25.7621
总磁矩
3.2231
μB
其他信息
原型 ID
ABC5D8_5_spg15
分解产物
K5GeAs3 K2TiAs2 K5TiAs3 KGe
计算时间
2024-10-23 22:19:03.106206
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: agm022143457).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm022143457
data_agm022143457
_cell_length_a 16.44896
_cell_length_b 16.44896
_cell_length_c 13.55618
_cell_angle_alpha 84.04539
_cell_angle_beta 84.04539
_cell_angle_gamma 33.06907
_cell_volume 1989.62146
_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 0.49232 0.79657 0.05246 1.00000
K2 K 0.20343 0.50768 0.44754 1.00000
K3 K 0.50768 0.20343 0.94754 1.00000
K4 K 0.79657 0.49232 0.55246 1.00000
K5 K 0.29031 0.17181 0.94462 1.00000
K6 K 0.82819 0.70969 0.55538 1.00000
K7 K 0.70969 0.82819 0.05538 1.00000
K8 K 0.17181 0.29031 0.44462 1.00000
K9 K 0.40954 0.72341 0.79398 1.00000
K10 K 0.27659 0.59046 0.70602 1.00000
K11 K 0.59046 0.27659 0.20602 1.00000
K12 K 0.72341 0.40954 0.29398 1.00000
K13 K 0.64647 0.71157 0.79110 1.00000
K14 K 0.28843 0.35353 0.70890 1.00000
K15 K 0.35353 0.28843 0.20890 1.00000
K16 K 0.71157 0.64647 0.29110 1.00000
K17 K 0.02385 0.05504 0.88493 1.00000
K18 K 0.94496 0.97615 0.61507 1.00000
K19 K 0.97615 0.94496 0.11507 1.00000
K20 K 0.05504 0.02385 0.38493 1.00000
K21 K 0.08237 0.14951 0.11001 1.00000
K22 K 0.85049 0.91763 0.38999 1.00000
K23 K 0.91763 0.85049 0.88999 1.00000
K24 K 0.14951 0.08237 0.61001 1.00000
K25 K 0.60044 0.36171 0.89331 1.00000
K26 K 0.63829 0.39956 0.60669 1.00000
K27 K 0.39956 0.63829 0.10669 1.00000
K28 K 0.36171 0.60044 0.39331 1.00000
K29 K 0.93905 0.61601 0.83006 1.00000
K30 K 0.38399 0.06095 0.66994 1.00000
K31 K 0.06095 0.38399 0.16994 1.00000
K32 K 0.61601 0.93905 0.33006 1.00000
Ti1 Ti 0.00166 0.30643 0.82359 1.00000
Ti2 Ti 0.69357 0.99834 0.67641 1.00000
Ti3 Ti 0.99834 0.69357 0.17641 1.00000
Ti4 Ti 0.30643 0.00166 0.32359 1.00000
Ge1 Ge 0.74553 0.43800 0.95879 1.00000
Ge2 Ge 0.56200 0.25447 0.54121 1.00000
Ge3 Ge 0.25447 0.56200 0.04121 1.00000
Ge4 Ge 0.43800 0.74553 0.45879 1.00000
As1 As 0.77652 0.28910 0.07605 1.00000
As2 As 0.71090 0.22348 0.42395 1.00000
As3 As 0.22348 0.71090 0.92395 1.00000
As4 As 0.28910 0.77652 0.57605 1.00000
As5 As 0.87044 0.46628 0.98089 1.00000
As6 As 0.53372 0.12956 0.51911 1.00000
As7 As 0.12956 0.53372 0.01911 1.00000
As8 As 0.46628 0.87044 0.48089 1.00000
As9 As 0.02833 0.39605 0.68984 1.00000
As10 As 0.60395 0.97167 0.81016 1.00000
As11 As 0.97167 0.60395 0.31016 1.00000
As12 As 0.39605 0.02833 0.18984 1.00000
As13 As 0.24441 0.03291 0.85680 1.00000
As14 As 0.96709 0.75559 0.64320 1.00000
As15 As 0.75559 0.96709 0.14320 1.00000
As16 As 0.03291 0.24441 0.35680 1.00000
As17 As 0.79191 0.38369 0.77907 1.00000
As18 As 0.61631 0.20809 0.72093 1.00000
As19 As 0.20809 0.61631 0.22093 1.00000
As20 As 0.38369 0.79191 0.27907 1.00000
