Pm3Pr(NdBi3)2

Alexandria ALEX

Alex-ID: agm040590855 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pm3Pr(NdBi3)2

Alex-ID

agm040590855

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

412.77

Å³

晶胞参数 a

7.9658

晶胞参数 b

7.9658

晶胞参数 c

7.9656

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

Pm3Pr(NdBi3)2

3.00 · 25.0%

1.00 · 8.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0062

eV/atom

形成能

-0.9458

eV/atom

校正后总能量

-63.2159

原始总能量

-63.2159

电子结构

间接带隙

0.0000

直接带隙

0.1513

费米能级态密度

2.2652

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

PmNd3Bi4 Pr3NdBi4 Pm3NdBi4

计算时间

2025-01-06 21:58:23

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: agm040590855).

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 agm040590855
data_agm040590855
_cell_length_a     7.96578
_cell_length_b     7.96578
_cell_length_c     7.96559
_cell_angle_alpha  80.41214
_cell_angle_beta   99.58786
_cell_angle_gamma  60.00828
_cell_volume       412.76842
_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
  Pm1 Pm 0.16608 0.16608 0.50000 1.00000
  Pm2 Pm 0.83392 0.83392 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33309 0.33309 0.00000 1.00000
  Nd2 Nd 0.66691 0.66691 0.00000 1.00000
  Bi1 Bi 0.41880 0.91567 0.25281 1.00000
  Bi2 Bi 0.25058 0.74942 0.74793 1.00000
  Bi3 Bi 0.58120 0.08433 0.74719 1.00000
  Bi4 Bi 0.08433 0.58120 0.25281 1.00000
  Bi5 Bi 0.74942 0.25058 0.25207 1.00000
  Bi6 Bi 0.91567 0.41880 0.74719 1.00000

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