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Ba2MgBeAu6

Alexandria ALEX

Alex-ID: agm004932405 · 空间群: R-3m (#166)

基础信息

化学式
Ba2MgBeAu6
Alex-ID
agm004932405
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
242.75
ų
晶胞参数 a
7.2987
Å
晶胞参数 b
6.7273
Å
晶胞参数 c
6.7354
Å
α 角
60.02
°
β 角
62.63
°
γ 角
90.03
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2MgBeAu6
Ba
2.00 · 20.0%
Mg
1.00 · 10.0%
Be
1.00 · 10.0%
Au
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0528
eV/atom
形成能
-0.5410
eV/atom
校正后总能量
-34.2404
eV
原始总能量
-34.2404
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0627
eV
费米能级态密度
4.4813
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_413_spg2

分解产物

Mg2Au3 Mg(BeAu)6 BaAu2 MgAu

计算时间

2022-07-21 12:54:20.935722

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: agm004932405).

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 agm004932405
data_agm004932405
_cell_length_a     7.29869
_cell_length_b     6.72731
_cell_length_c     6.73536
_cell_angle_alpha  60.02001
_cell_angle_beta   62.63338
_cell_angle_gamma  90.02610
_cell_volume       242.74769
_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 0.84475 0.28155 0.43694 1.00000
  Ba2 Ba 0.15526 0.71845 0.56305 1.00000
  Mg1 Mg 1.00000 1.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.33791 0.26077 0.47811 1.00000
  Au2 Au 0.66042 0.73910 0.07878 1.00000
  Au3 Au 0.33908 0.81748 0.92124 1.00000
  Au4 Au 0.66092 0.18252 0.07876 1.00000
  Au5 Au 0.33957 0.26089 0.92123 1.00000
  Au6 Au 0.66209 0.73923 0.52189 1.00000
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