PrSm(TmBi2)2

Alexandria ALEX

Alex-ID: agm004849600 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

PrSm(TmBi2)2

Alex-ID

agm004849600

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

260.91

Å³

晶胞参数 a

4.5244

晶胞参数 b

7.8138

晶胞参数 c

7.8302

α 角

70.48

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

PrSm(TmBi2)2

1.00 · 12.5%

2.00 · 25.0%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0063

eV/atom

形成能

-0.8562

eV/atom

校正后总能量

-40.8243

原始总能量

-40.8243

电子结构

间接带隙

0.0000

直接带隙

0.0323

费米能级态密度

1.2383

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Pr3SmBi4 PrSm3Bi4 TmBi

计算时间

2022-07-19 12:15:27.639050

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: agm004849600).

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 agm004849600
data_agm004849600
_cell_length_a     4.52437
_cell_length_b     7.81376
_cell_length_c     7.83025
_cell_angle_alpha  70.48319
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       260.91296
_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 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.49999 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.76229 0.74354 1.00000
  Bi2 Bi 1.00000 0.23771 0.25646 1.00000
  Bi3 Bi 0.50000 0.76058 0.24883 1.00000
  Bi4 Bi 0.50000 0.23942 0.75116 1.00000

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