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LiNd2TmTe5

Alexandria ALEX

Alex-ID: agm005160381 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LiNd2TmTe5
Alex-ID
agm005160381
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
543.60
ų
晶胞参数 a
4.3956
Å
晶胞参数 b
9.6181
Å
晶胞参数 c
13.2072
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.21
°

组成

元素组成(原子分数)
组成信息
化学式
LiNd2TmTe5
Li
2.00 · 11.1%
Nd
4.00 · 22.2%
Tm
2.00 · 11.1%
Te
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0685
eV/atom
形成能
-1.3138
eV/atom
校正后总能量
-86.9262
eV
原始总能量
-86.9262
eV

电子结构

间接带隙
0.6754
eV
直接带隙
0.6754
eV
费米能级态密度
-0.2154
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

LiTmTe2 Nd2Te3

计算时间

2023-01-16 03:35:10.127211

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: agm005160381).

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 agm005160381
data_agm005160381
_cell_length_a     4.39561
_cell_length_b     9.61812
_cell_length_c     13.20724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.20917
_cell_volume       543.59551
_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 0.55969 0.11939 0.96276 1.00000
  Li2 Li 0.44031 0.88061 0.46276 1.00000
  Nd1 Nd 0.87313 0.74626 0.80136 1.00000
  Nd2 Nd 0.10583 0.21167 0.68537 1.00000
  Nd3 Nd 0.12687 0.25374 0.30136 1.00000
  Nd4 Nd 0.89417 0.78833 0.18537 1.00000
  Tm1 Tm 0.80240 0.60481 0.50941 1.00000
  Tm2 Tm 0.19760 0.39519 0.00941 1.00000
  Te1 Te 0.36007 0.72013 0.99800 1.00000
  Te2 Te 0.69000 0.37999 0.84690 1.00000
  Te3 Te 0.49826 0.99652 0.78284 1.00000
  Te4 Te 0.28226 0.56452 0.66622 1.00000
  Te5 Te 0.95194 0.90389 0.57111 1.00000
  Te6 Te 0.63993 0.27987 0.49800 1.00000
  Te7 Te 0.31000 0.62001 0.34690 1.00000
  Te8 Te 0.50174 0.00348 0.28284 1.00000
  Te9 Te 0.71774 0.43548 0.16622 1.00000
  Te10 Te 0.04806 0.09611 0.07111 1.00000
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