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Ba3CaPd2

Alexandria ALEX

Alex-ID: agm005692426 · 空间群: C2/m (#12)

基础信息

化学式
Ba3CaPd2
Alex-ID
agm005692426
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
511.62
ų
晶胞参数 a
4.5953
Å
晶胞参数 b
9.8753
Å
晶胞参数 c
11.8575
Å
α 角
82.84
°
β 角
78.83
°
γ 角
76.55
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3CaPd2
Ba
6.00 · 50.0%
Ca
2.00 · 16.7%
Pd
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0485
eV/atom
形成能
-0.4166
eV/atom
校正后总能量
-41.3107
eV
原始总能量
-41.3107
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0503
eV
费米能级态密度
4.8049
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_986_spg12

分解产物

Ca3Pd2 Ba2Pd Ba3Pd

计算时间

2023-08-07 08:05:22.132588

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: agm005692426).

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 agm005692426
data_agm005692426
_cell_length_a     4.59529
_cell_length_b     9.87530
_cell_length_c     11.85751
_cell_angle_alpha  82.84436
_cell_angle_beta   78.82704
_cell_angle_gamma  76.54591
_cell_volume       511.62222
_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 0.06266 0.07158 0.80311 1.00000
  Ba2 Ba 0.93734 0.92842 0.19689 1.00000
  Ba3 Ba 0.68616 0.67956 0.94813 1.00000
  Ba4 Ba 0.31384 0.32044 0.05187 1.00000
  Ba5 Ba 0.82043 0.80016 0.55898 1.00000
  Ba6 Ba 0.17957 0.19984 0.44102 1.00000
  Ca1 Ca 0.44369 0.41402 0.69859 1.00000
  Ca2 Ca 0.55631 0.58598 0.30141 1.00000
  Pd1 Pd 0.87895 0.38452 0.85757 1.00000
  Pd2 Pd 0.12105 0.61548 0.14243 1.00000
  Pd3 Pd 0.62511 0.12852 0.62125 1.00000
  Pd4 Pd 0.37489 0.87148 0.37875 1.00000
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