Pr2SmThBi4

Alexandria ALEX

Alex-ID: agm079178203 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pr2SmThBi4

Alex-ID

agm079178203

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

276.73

Å³

晶胞参数 a

7.9751

晶胞参数 b

7.9751

晶胞参数 c

4.6153

α 角

90.00

β 角

90.00

γ 角

109.49

组成

元素组成（原子分数）

组成信息

化学式

Pr2SmThBi4

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0042

eV/atom

形成能

-0.8663

eV/atom

校正后总能量

-44.1681

原始总能量

-44.1680

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.8718

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_222_spg10

分解产物

Sm3ThBi4 Pr3ThBi4

计算时间

2025-01-10 02:21:26

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: agm079178203).

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 agm079178203
data_agm079178203
_cell_length_a     7.97506
_cell_length_b     7.97506
_cell_length_c     4.61534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.48706
_cell_volume       276.72767
_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
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.24876 0.24876 0.50000 1.00000
  Bi2 Bi 0.75124 0.75124 0.50000 1.00000
  Bi3 Bi 0.24982 0.75018 0.00000 1.00000
  Bi4 Bi 0.75018 0.24982 0.00000 1.00000

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