导航

HEAS Data Platform · 材料科学计算数据库

LaNdTe2Se

Alexandria ALEX

Alex-ID: agm024758586 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LaNdTe2Se
Alex-ID
agm024758586
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
333.20
ų
晶胞参数 a
7.5553
Å
晶胞参数 b
7.5553
Å
晶胞参数 c
10.4086
Å
α 角
90.00
°
β 角
90.00
°
γ 角
145.89
°

组成

元素组成（原子分数）
组成信息
化学式
LaNdTe2Se
La
2.00 · 20.0%
Nd
2.00 · 20.0%
Te
4.00 · 40.0%
Se
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0021
eV/atom
形成能
-1.6820
eV/atom
校正后总能量
-55.7674
eV
原始总能量
-55.7674
eV

电子结构

间接带隙
0.1377
eV
直接带隙
0.5896
eV
费米能级态密度
0.1463
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_64_spg63

分解产物

LaNdSe3 Nd2Te3 La2Te3

计算时间

2025-01-21 22:29:07

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: agm024758586).

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 agm024758586
data_agm024758586
_cell_length_a     7.55526
_cell_length_b     7.55526
_cell_length_c     10.40858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.88815
_cell_volume       333.20072
_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
  La1 La 0.23228 0.76772 0.75000 1.00000
  La2 La 0.76772 0.23228 0.25000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.85094 0.14906 0.56542 1.00000
  Te2 Te 0.14906 0.85094 0.43458 1.00000
  Te3 Te 0.14906 0.85094 0.06542 1.00000
  Te4 Te 0.85094 0.14906 0.93458 1.00000
  Se1 Se 0.59240 0.40760 0.75000 1.00000
  Se2 Se 0.40760 0.59240 0.25000 1.00000
获取直接链接