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Ca2Pr4ZrPd

Alexandria ALEX

Alex-ID: agm013207381 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式
Ca2Pr4ZrPd
Alex-ID
agm013207381
元素数
4
位点数
8
空间群
Pmmm (#47)
晶系
orthorhombic
体积
252.90
ų
晶胞参数 a
3.7200
Å
晶胞参数 b
5.8391
Å
晶胞参数 c
11.6432
Å
α 角
89.62
°
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
Ca2Pr4ZrPd
Ca
2.00 · 25.0%
Pr
4.00 · 50.0%
Zr
1.00 · 12.5%
Pd
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1997
eV/atom
形成能
-0.0152
eV/atom
校正后总能量
-37.0024
eV
原始总能量
-37.0024
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
9.6312
总磁矩
0.8946
μB

其他信息

原型 ID

ABC2D4_600_spg47

分解产物

Pr7Pd3 Ca5Pd2 Zr Pr

计算时间

2024-06-28 22:36:41.678516

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: agm013207381).

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 agm013207381
data_agm013207381
_cell_length_a     3.72000
_cell_length_b     5.83906
_cell_length_c     11.64320
_cell_angle_alpha  89.62161
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.90000
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.99795 0.70106 1.00000
  Pr2 Pr 0.00000 0.00205 0.29894 1.00000
  Pr3 Pr 0.50000 0.50284 0.22271 1.00000
  Pr4 Pr 0.50000 0.49716 0.77729 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
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