La2Pm(PrBi2)3

Alexandria ALEX

Alex-ID: agm028036668 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

La2Pm(PrBi2)3

Alex-ID

agm028036668

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

427.47

Å³

晶胞参数 a

8.0590

晶胞参数 b

8.0590

晶胞参数 c

8.0592

α 角

80.41

β 角

99.59

γ 角

60.01

组成

元素组成（原子分数）

组成信息

化学式

La2Pm(PrBi2)3

2.00 · 16.7%

1.00 · 8.3%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0045

eV/atom

形成能

-0.9872

eV/atom

校正后总能量

-64.0898

原始总能量

-64.0898

电子结构

间接带隙

0.0000

直接带隙

0.2325

费米能级态密度

2.1386

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Pm3PrBi4 La3PrBi4 LaPr3Bi4

计算时间

2024-12-08 14:08:20

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: agm028036668).

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 agm028036668
data_agm028036668
_cell_length_a     8.05900
_cell_length_b     8.05900
_cell_length_c     8.05915
_cell_angle_alpha  80.41122
_cell_angle_beta   99.58878
_cell_angle_gamma  60.01248
_cell_volume       427.46510
_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 0.33363 0.33363 0.00000 1.00000
  La2 La 0.66637 0.66637 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.16766 0.16766 0.50000 1.00000
  Pr2 Pr 0.83234 0.83234 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.41338 0.91680 0.24981 1.00000
  Bi2 Bi 0.24642 0.75358 0.74915 1.00000
  Bi3 Bi 0.58662 0.08320 0.75019 1.00000
  Bi4 Bi 0.08320 0.58662 0.24981 1.00000
  Bi5 Bi 0.75358 0.24642 0.25085 1.00000
  Bi6 Bi 0.91680 0.41338 0.75019 1.00000

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