Li5(TiSe2)7
Alexandria ALEXAlex-ID: agm008017331 · 空间群: C2/c (#15)
基础信息
化学式
Li5(TiSe2)7
Alex-ID
agm008017331
元素数
3
位点数
52
空间群
C2/c (#15)
晶系
monoclinic
体积
1,033.01
ų
晶胞参数 a
12.7951
Å
晶胞参数 b
12.7951
Å
晶胞参数 c
17.2181
Å
α 角
53.09
°
β 角
126.91
°
γ 角
152.20
°
组成
元素组成（原子分数）
组成信息
化学式
Li5(TiSe2)7
Li
10.00 · 19.2%
Ti
14.00 · 26.9%
Se
28.00 · 53.8%
能量与稳定性
凸包上方能量
0.0309
eV/atom
形成能
-1.1809
eV/atom
校正后总能量
-288.8086
eV
原始总能量
-288.8086
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
20.9553
总磁矩
10.1534
μB
其他信息
原型 ID
A5B7C14_0_spg15
分解产物
LiTiSe2 Li(TiSe2)2
计算时间
2025-01-02 17:09:29
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: agm008017331).
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 agm008017331
data_agm008017331
_cell_length_a 12.79513
_cell_length_b 12.79513
_cell_length_c 17.21807
_cell_angle_alpha 53.09121
_cell_angle_beta 126.90879
_cell_angle_gamma 152.19624
_cell_volume 1033.01436
_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
Li1 Li 0.07377 0.42583 0.00026 1.00000
Li2 Li 0.50000 0.00000 0.00000 1.00000
Li3 Li 0.28375 0.21346 0.49995 1.00000
Li4 Li 0.21346 0.28375 0.00005 1.00000
Li5 Li 0.92623 0.57417 0.99974 1.00000
Li6 Li 0.71625 0.78654 0.50005 1.00000
Li7 Li 0.78654 0.71625 0.99995 1.00000
Li8 Li 0.57417 0.92623 0.50026 1.00000
Li9 Li 0.42583 0.07377 0.49974 1.00000
Li10 Li 0.00000 0.50000 0.50000 1.00000
Ti1 Ti 0.39621 0.11010 0.75063 1.00000
Ti2 Ti 0.18094 0.32346 0.24962 1.00000
Ti3 Ti 0.25046 0.25046 0.75000 1.00000
Ti4 Ti 0.81906 0.67654 0.75038 1.00000
Ti5 Ti 0.60379 0.88990 0.24937 1.00000
Ti6 Ti 0.11010 0.39621 0.74937 1.00000
Ti7 Ti 0.46586 0.03682 0.24961 1.00000
Ti8 Ti 0.67654 0.81906 0.74962 1.00000
Ti9 Ti 0.32346 0.18094 0.25038 1.00000
Ti10 Ti 0.03682 0.46586 0.25039 1.00000
Ti11 Ti 0.53414 0.96318 0.75039 1.00000
Ti12 Ti 0.88990 0.60379 0.25063 1.00000
Ti13 Ti 0.74954 0.74954 0.25000 1.00000
Ti14 Ti 0.96318 0.53414 0.74961 1.00000
Se1 Se 0.11048 0.72152 0.87017 1.00000
Se2 Se 0.53808 0.29343 0.86972 1.00000
Se3 Se 0.43660 0.39607 0.63113 1.00000
Se4 Se 0.56340 0.60393 0.36887 1.00000
Se5 Se 0.46192 0.70657 0.13028 1.00000
Se6 Se 0.39607 0.43660 0.86887 1.00000
Se7 Se 0.31754 0.84927 0.13053 1.00000
Se8 Se 0.00963 0.82457 0.63257 1.00000
Se9 Se 0.41939 0.74566 0.36877 1.00000
Se10 Se 0.29343 0.53808 0.63028 1.00000
Se11 Se 0.25434 0.58061 0.86877 1.00000
Se12 Se 0.96824 0.86699 0.86879 1.00000
Se13 Se 0.15073 0.68246 0.63053 1.00000
Se14 Se 0.88952 0.27848 0.12983 1.00000
Se15 Se 0.27848 0.88952 0.37017 1.00000
Se16 Se 0.17543 0.99037 0.13257 1.00000
Se17 Se 0.99037 0.17543 0.36743 1.00000
Se18 Se 0.86699 0.96824 0.63121 1.00000
Se19 Se 0.82457 0.00963 0.86743 1.00000
Se20 Se 0.72152 0.11048 0.62983 1.00000
Se21 Se 0.74566 0.41939 0.13123 1.00000
Se22 Se 0.84927 0.31754 0.36947 1.00000
Se23 Se 0.13301 0.03176 0.36879 1.00000
Se24 Se 0.68246 0.15073 0.86947 1.00000
Se25 Se 0.58061 0.25434 0.63123 1.00000
Se26 Se 0.70657 0.46192 0.36972 1.00000
Se27 Se 0.60393 0.56340 0.13113 1.00000
Se28 Se 0.03176 0.13301 0.13121 1.00000
