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BaMgPd

Alexandria ALEX

Alex-ID: agm005644592 · 空间群: Cmcm (#63)

基础信息

化学式
BaMgPd
Alex-ID
agm005644592
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
195.76
ų
晶胞参数 a
4.3124
Å
晶胞参数 b
4.4107
Å
晶胞参数 c
10.5150
Å
α 角
90.00
°
β 角
101.83
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaMgPd
Ba
2.00 · 33.3%
Mg
2.00 · 33.3%
Pd
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0439
eV/atom
形成能
-0.4636
eV/atom
校正后总能量
-20.2019
eV
原始总能量
-20.2019
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0686
eV
费米能级态密度
3.0620
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10286_spg63

分解产物

BaMg2Pd Ba3Pd MgPd

计算时间

2023-06-17 19:46:28.788512

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: agm005644592).

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 agm005644592
data_agm005644592
_cell_length_a     4.31244
_cell_length_b     4.41075
_cell_length_c     10.51502
_cell_angle_alpha  90.00000
_cell_angle_beta   101.83306
_cell_angle_gamma  90.00000
_cell_volume       195.75665
_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
  Ba1 Ba 0.39822 0.25000 0.29643 1.00000
  Ba2 Ba 0.60178 0.75000 0.70357 1.00000
  Mg1 Mg 0.24934 0.75000 0.99869 1.00000
  Mg2 Mg 0.75066 0.25000 0.00131 1.00000
  Pd1 Pd 0.82992 0.75000 0.15984 1.00000
  Pd2 Pd 0.17008 0.25000 0.84016 1.00000
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