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Lu2Te3

Alexandria ALEX

Alex-ID: agm003149552 · 空间群: Pn-3m (#224)

Alexandria Database API

基础信息

化学式
Lu2Te3
Alex-ID
agm003149552
元素数
2
位点数
20
空间群
Pn-3m (#224)
晶系
cubic
体积
739.26
ų
晶胞参数 a
10.1493
Å
晶胞参数 b
10.1493
Å
晶胞参数 c
10.1493
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Lu2Te3
Lu
8.00 · 40.0%
Te
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.5217
eV/atom
形成能
-0.8228
eV/atom
校正后总能量
-90.3241
eV
原始总能量
-90.3241
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.8277
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_417_spg224

分解产物

Lu2Te3

计算时间

2015-10-16 10:57:31

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: agm003149552).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003149552
data_agm003149552
_cell_length_a     10.14933
_cell_length_b     10.14933
_cell_length_c     10.14933
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       739.25899
_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
  Lu1 Lu 0.62500 0.62500 0.62500 1.00000
  Lu2 Lu 0.62500 0.12500 0.62500 1.00000
  Lu3 Lu 0.12500 0.62500 0.62500 1.00000
  Lu4 Lu 0.62500 0.62500 0.12500 1.00000
  Lu5 Lu 0.12500 0.12500 0.12500 1.00000
  Lu6 Lu 0.12500 0.62500 0.12500 1.00000
  Lu7 Lu 0.62500 0.12500 0.12500 1.00000
  Lu8 Lu 0.12500 0.12500 0.62500 1.00000
  Te1 Te 0.74996 0.25004 0.25004 1.00000
  Te2 Te 0.99996 0.50004 0.50004 1.00000
  Te3 Te 0.50004 0.50004 0.99996 1.00000
  Te4 Te 0.50004 0.99996 0.99996 1.00000
  Te5 Te 0.99996 0.50004 0.99996 1.00000
  Te6 Te 0.74996 0.25004 0.74996 1.00000
  Te7 Te 0.50004 0.99996 0.50004 1.00000
  Te8 Te 0.99996 0.99996 0.50004 1.00000
  Te9 Te 0.25004 0.74996 0.25004 1.00000
  Te10 Te 0.25004 0.74996 0.74996 1.00000
  Te11 Te 0.25004 0.25004 0.74996 1.00000
  Te12 Te 0.74996 0.74996 0.25004 1.00000
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