Pr3(ZnIn)4

Alexandria ALEX

Alex-ID: agm005696476 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Pr3(ZnIn)4

Alex-ID

agm005696476

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

267.95

Å³

晶胞参数 a

4.1274

晶胞参数 b

4.6317

晶胞参数 c

14.3552

α 角

80.74

β 角

81.74

γ 角

90.04

组成

元素组成（原子分数）

组成信息

化学式

Pr3(ZnIn)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0438

eV/atom

形成能

-0.3643

eV/atom

校正后总能量

-34.5504

原始总能量

-34.5504

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.0057

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_125_spg71

分解产物

PrZn4 Pr3In5 PrIn3

计算时间

2023-06-29 23:53:28.359612

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: agm005696476).

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

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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 agm005696476
data_agm005696476
_cell_length_a     4.12737
_cell_length_b     4.63171
_cell_length_c     14.35522
_cell_angle_alpha  80.73541
_cell_angle_beta   81.73644
_cell_angle_gamma  90.03915
_cell_volume       267.95368
_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 0.14608 0.64681 0.70746 1.00000
  Pr2 Pr 0.85394 0.35322 0.29254 1.00000
  Pr3 Pr 0.00001 0.00001 0.00000 1.00000
  Zn1 Zn 0.54293 0.54554 0.91004 1.00000
  Zn2 Zn 0.45709 0.45449 0.08996 1.00000
  Zn3 Zn 0.31279 0.81140 0.37513 1.00000
  Zn4 Zn 0.68724 0.18862 0.62487 1.00000
  In1 In 0.59207 0.09429 0.81279 1.00000
  In2 In 0.25390 0.25317 0.49240 1.00000
  In3 In 0.74613 0.74686 0.50760 1.00000
  In4 In 0.40795 0.90573 0.18721 1.00000

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