Pm3(AlPd)4

Alexandria ALEX

Alex-ID: agm005702522 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Pm3(AlPd)4

Alex-ID

agm005702522

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

220.67

Å³

晶胞参数 a

4.2604

晶胞参数 b

7.2296

晶胞参数 c

8.3026

α 角

115.81

β 角

104.87

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pm3(AlPd)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0024

eV/atom

形成能

-0.8394

eV/atom

校正后总能量

-59.2391

原始总能量

-59.2391

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.8384

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_1_spg71

分解产物

PmAlPd PmAl3Pd2 PmAlPd2

计算时间

2023-06-29 19:19:39.641130

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: agm005702522).

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 agm005702522
data_agm005702522
_cell_length_a     4.26038
_cell_length_b     7.22963
_cell_length_c     8.30257
_cell_angle_alpha  115.80982
_cell_angle_beta   104.86665
_cell_angle_gamma  90.00000
_cell_volume       220.66926
_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 0.12095 0.12095 0.24191 1.00000
  Pm2 Pm 0.87905 0.87905 0.75809 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.32103 0.12522 0.64205 1.00000
  Al2 Al 0.67897 0.48317 0.35795 1.00000
  Al3 Al 0.67897 0.87478 0.35795 1.00000
  Al4 Al 0.32103 0.51683 0.64205 1.00000
  Pd1 Pd 0.21503 0.71503 0.43006 1.00000
  Pd2 Pd 0.78497 0.28497 0.56994 1.00000
  Pd3 Pd 0.50000 0.79428 0.00000 1.00000
  Pd4 Pd 0.50000 0.20572 1.00000 1.00000

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