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PmAsPd2

Alexandria ALEX

Alex-ID: agm005752283 · 空间群: Cmcm (#63)

基础信息

化学式
PmAsPd2
Alex-ID
agm005752283
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
319.07
ų
晶胞参数 a
4.2852
Å
晶胞参数 b
8.4750
Å
晶胞参数 c
9.0805
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.64
°

组成

元素组成(原子分数)
组成信息
化学式
PmAsPd2
Pm
4.00 · 25.0%
As
4.00 · 25.0%
Pd
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1037
eV/atom
形成能
-0.8601
eV/atom
校正后总能量
-92.9053
eV
原始总能量
-92.9053
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0309
eV
费米能级态密度
7.9209
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_189_spg63

分解产物

PmAsPd Pm3As4Pd7 PmPd3

计算时间

2023-07-11 19:19:12.668283

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: agm005752283).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005752283
data_agm005752283
_cell_length_a     4.28521
_cell_length_b     8.47505
_cell_length_c     9.08050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.64407
_cell_volume       319.06701
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.69937 0.39875 0.25000 1.00000
  Pm4 Pm 0.30063 0.60125 0.75000 1.00000
  As1 As 0.86125 0.72251 0.51825 1.00000
  As2 As 0.13875 0.27749 0.01825 1.00000
  As3 As 0.86125 0.72251 0.98175 1.00000
  As4 As 0.13875 0.27749 0.48175 1.00000
  Pd1 Pd 0.10847 0.21694 0.75000 1.00000
  Pd2 Pd 0.05608 0.11217 0.25000 1.00000
  Pd3 Pd 0.89153 0.78306 0.25000 1.00000
  Pd4 Pd 0.94392 0.88783 0.75000 1.00000
  Pd5 Pd 0.29704 0.59408 0.41481 1.00000
  Pd6 Pd 0.70296 0.40592 0.58519 1.00000
  Pd7 Pd 0.70296 0.40592 0.91481 1.00000
  Pd8 Pd 0.29704 0.59408 0.08519 1.00000
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