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La2CePrTe4

Alexandria ALEX

Alex-ID: agm036325626 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
La2CePrTe4
Alex-ID
agm036325626
元素数
4
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
266.41
ų
晶胞参数 a
7.8792
Å
晶胞参数 b
7.8792
Å
晶胞参数 c
7.8792
Å
α 角
131.79
°
β 角
131.79
°
γ 角
70.56
°

组成

元素组成（原子分数）
组成信息
化学式
La2CePrTe4
La
2.00 · 25.0%
Ce
1.00 · 12.5%
Pr
1.00 · 12.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0058
eV/atom
形成能
-1.5001
eV/atom
校正后总能量
-45.1403
eV
原始总能量
-45.1403
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
10.9969
总磁矩
1.2743
μB

其他信息

原型 ID

ABC2D4_12_spg121

分解产物

Ce2PrTe3 La3CeTe4 La3PrTe4

计算时间

2024-11-09 05:10:59.499751

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: agm036325626).

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 agm036325626
data_agm036325626
_cell_length_a     7.87919
_cell_length_b     7.87919
_cell_length_c     7.87919
_cell_angle_alpha  131.79056
_cell_angle_beta   131.79056
_cell_angle_gamma  70.56001
_cell_volume       266.41484
_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 0.25000 0.75000 0.50000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.24845 0.24845 0.00000 1.00000
  Te4 Te 0.75155 0.75155 0.00000 1.00000
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