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Lu5TePd2

Alexandria ALEX

Alex-ID: agm078544836 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Lu5TePd2
Alex-ID
agm078544836
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
388.65
ų
晶胞参数 a
8.5269
Å
晶胞参数 b
8.5269
Å
晶胞参数 c
8.5269
Å
α 角
126.37
°
β 角
126.37
°
γ 角
79.29
°

组成

元素组成（原子分数）
组成信息
化学式
Lu5TePd2
Lu
10.00 · 62.5%
Te
2.00 · 12.5%
Pd
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0164
eV/atom
形成能
-0.8096
eV/atom
校正后总能量
-85.2190
eV
原始总能量
-85.2190
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
11.1119
总磁矩
-0.0007
μB

其他信息

原型 ID

AB2C5_62_spg140

分解产物

Lu2Pd Lu7(TePd)2 LuPd

计算时间

2025-01-13 01:47:33

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: agm078544836).

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 agm078544836
data_agm078544836
_cell_length_a     8.52690
_cell_length_b     8.52690
_cell_length_c     8.52690
_cell_angle_alpha  126.36637
_cell_angle_beta   126.36637
_cell_angle_gamma  79.28682
_cell_volume       388.65351
_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 0.48782 0.29458 0.50000 1.00000
  Lu2 Lu 0.51218 0.70542 0.50000 1.00000
  Lu3 Lu 0.29458 0.79458 0.80676 1.00000
  Lu4 Lu 0.70542 0.20542 0.19324 1.00000
  Lu5 Lu 0.79458 0.98782 0.50000 1.00000
  Lu6 Lu 0.20542 0.01218 0.50000 1.00000
  Lu7 Lu 0.98782 0.48782 0.19324 1.00000
  Lu8 Lu 0.01218 0.51218 0.80676 1.00000
  Lu9 Lu 0.00000 0.00000 0.00000 1.00000
  Lu10 Lu 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.25000 0.25000 0.00000 1.00000
  Te2 Te 0.75000 0.75000 0.00000 1.00000
  Pd1 Pd 0.86037 0.63963 0.50000 1.00000
  Pd2 Pd 0.13963 0.36037 0.50000 1.00000
  Pd3 Pd 0.63963 0.13963 0.77926 1.00000
  Pd4 Pd 0.36037 0.86037 0.22074 1.00000
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