LaPm2SmBi4

Alexandria ALEX

Alex-ID: agm033110617 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

LaPm2SmBi4

Alex-ID

agm033110617

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

276.68

Å³

晶胞参数 a

7.9805

晶胞参数 b

7.9805

晶胞参数 c

7.9805

α 角

131.81

β 角

131.81

γ 角

70.53

组成

元素组成（原子分数）

组成信息

化学式

LaPm2SmBi4

1.00 · 12.5%

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0095

eV/atom

形成能

-0.9607

eV/atom

校正后总能量

-42.3615

原始总能量

-42.3615

电子结构

间接带隙

0.0000

直接带隙

0.0068

费米能级态密度

1.4294

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_40_spg121

分解产物

Pm3SmBi4 PmSm3Bi4 LaBi

计算时间

2025-03-01 07:17:15

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: agm033110617).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm033110617
data_agm033110617
_cell_length_a     7.98053
_cell_length_b     7.98053
_cell_length_c     7.98053
_cell_angle_alpha  131.80829
_cell_angle_beta   131.80829
_cell_angle_gamma  70.53197
_cell_volume       276.68392
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.74946 0.74946 0.00000 1.00000
  Bi2 Bi 0.25054 0.25054 0.00000 1.00000
  Bi3 Bi 0.50207 0.00207 0.50000 1.00000
  Bi4 Bi 0.99793 0.49793 0.50000 1.00000

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