K9TlSe7
Alexandria ALEXAlex-ID: agm008299019 · 空间群: P2_1/c (#14)
基础信息
化学式
K9TlSe7
Alex-ID
agm008299019
元素数
3
位点数
68
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,348.02
ų
晶胞参数 a
11.4592
Å
晶胞参数 b
8.2724
Å
晶胞参数 c
25.3517
Å
α 角
90.00
°
β 角
102.30
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
K9TlSe7
K
36.00 · 52.9%
Tl
4.00 · 5.9%
Se
28.00 · 41.2%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.9935
eV/atom
校正后总能量
-214.4386
eV
原始总能量
-214.4386
eV
电子结构
间接带隙
1.4552
eV
直接带隙
1.4659
eV
费米能级态密度
-0.0052
总磁矩
0.0005
μB
其他信息
原型 ID
AB7C9_0_spg14
分解产物
K9TlSe7
计算时间
2025-01-18 12:03:40
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: agm008299019).
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 agm008299019
data_agm008299019
_cell_length_a 11.45918
_cell_length_b 8.27235
_cell_length_c 25.35170
_cell_angle_alpha 90.00000
_cell_angle_beta 102.30182
_cell_angle_gamma 90.00000
_cell_volume 2348.01897
_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 0.78792 0.41440 0.30301 1.00000
K2 K 0.78792 0.08560 0.80301 1.00000
K3 K 0.66286 0.04387 0.06503 1.00000
K4 K 0.38171 0.63920 0.04692 1.00000
K5 K 0.66286 0.45613 0.56503 1.00000
K6 K 0.14252 0.09296 0.03967 1.00000
K7 K 0.23619 0.07919 0.78607 1.00000
K8 K 0.26330 0.44316 0.90799 1.00000
K9 K 0.21208 0.91440 0.19699 1.00000
K10 K 0.14252 0.40704 0.53967 1.00000
K11 K 0.38171 0.86080 0.54692 1.00000
K12 K 0.92751 0.44133 0.92256 1.00000
K13 K 0.48359 0.56238 0.22763 1.00000
K14 K 0.85748 0.59296 0.46033 1.00000
K15 K 0.07249 0.94133 0.57744 1.00000
K16 K 0.95759 0.25754 0.16695 1.00000
K17 K 0.51641 0.06238 0.27237 1.00000
K18 K 0.33714 0.95613 0.93497 1.00000
K19 K 0.23619 0.42081 0.28607 1.00000
K20 K 0.73670 0.55684 0.09201 1.00000
K21 K 0.21208 0.58560 0.69699 1.00000
K22 K 0.95759 0.24246 0.66695 1.00000
K23 K 0.04241 0.75754 0.33305 1.00000
K24 K 0.61829 0.36080 0.95308 1.00000
K25 K 0.85748 0.90704 0.96033 1.00000
K26 K 0.48359 0.93762 0.72763 1.00000
K27 K 0.33714 0.54387 0.43497 1.00000
K28 K 0.04241 0.74246 0.83305 1.00000
K29 K 0.76381 0.92081 0.21393 1.00000
K30 K 0.61829 0.13920 0.45308 1.00000
K31 K 0.51641 0.43762 0.77237 1.00000
K32 K 0.76381 0.57919 0.71393 1.00000
K33 K 0.92751 0.05867 0.42256 1.00000
K34 K 0.26330 0.05684 0.40799 1.00000
K35 K 0.07249 0.55867 0.07744 1.00000
K36 K 0.73670 0.94316 0.59201 1.00000
Tl1 Tl 0.55580 0.80674 0.87177 1.00000
Tl2 Tl 0.55580 0.69326 0.37177 1.00000
Tl3 Tl 0.44420 0.19326 0.12823 1.00000
Tl4 Tl 0.44420 0.30674 0.62823 1.00000
Se1 Se 0.93683 0.87518 0.12239 1.00000
Se2 Se 0.93683 0.62482 0.62239 1.00000
Se3 Se 0.12348 0.73518 0.96805 1.00000
Se4 Se 0.06317 0.12482 0.87761 1.00000
Se5 Se 0.47100 0.87077 0.14925 1.00000
Se6 Se 0.25810 0.30883 0.16542 1.00000
Se7 Se 0.66120 0.30269 0.18088 1.00000
Se8 Se 0.59156 0.75521 0.47854 1.00000
Se9 Se 0.74190 0.80883 0.33458 1.00000
Se10 Se 0.02566 0.16469 0.30679 1.00000
Se11 Se 0.52900 0.37077 0.35075 1.00000
Se12 Se 0.33880 0.80269 0.31912 1.00000
Se13 Se 0.47100 0.62923 0.64925 1.00000
Se14 Se 0.40844 0.25521 0.02146 1.00000
Se15 Se 0.87652 0.26482 0.03195 1.00000
Se16 Se 0.33880 0.69731 0.81912 1.00000
Se17 Se 0.59156 0.74479 0.97854 1.00000
Se18 Se 0.74190 0.69117 0.83458 1.00000
Se19 Se 0.97434 0.83531 0.69321 1.00000
Se20 Se 0.40844 0.24479 0.52146 1.00000
Se21 Se 0.06317 0.37518 0.37761 1.00000
Se22 Se 0.87652 0.23518 0.53195 1.00000
Se23 Se 0.12348 0.76482 0.46805 1.00000
Se24 Se 0.02566 0.33531 0.80679 1.00000
Se25 Se 0.66120 0.19731 0.68088 1.00000
Se26 Se 0.97434 0.66469 0.19321 1.00000
Se27 Se 0.52900 0.12923 0.85075 1.00000
Se28 Se 0.25810 0.19117 0.66542 1.00000
