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Ba2MgAlS5

Alexandria ALEX

Alex-ID: agm005159580 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2MgAlS5
Alex-ID
agm005159580
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
460.09
ų
晶胞参数 a
4.0165
Å
晶胞参数 b
9.2688
Å
晶胞参数 c
12.6596
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.51
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2MgAlS5
Ba
4.00 · 22.2%
Mg
2.00 · 11.1%
Al
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1497
eV/atom
形成能
-1.8212
eV/atom
校正后总能量
-92.4279
eV
原始总能量
-85.7933
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
15.3399
总磁矩
1.5354
μB

其他信息

原型 ID

ABC2D5_200_spg36

分解产物

Ba2Al2S5 Ba5(AlS4)2 BaS2 MgS

计算时间

2023-01-16 04:53:59.303978

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: agm005159580).

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 agm005159580
data_agm005159580
_cell_length_a     4.01650
_cell_length_b     9.26876
_cell_length_c     12.65956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.51343
_cell_volume       460.09443
_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 0.86814 0.73628 0.81405 1.00000
  Ba2 Ba 0.11860 0.23719 0.68861 1.00000
  Ba3 Ba 0.13186 0.26372 0.31405 1.00000
  Ba4 Ba 0.88140 0.76281 0.18861 1.00000
  Mg1 Mg 0.79092 0.58184 0.52017 1.00000
  Mg2 Mg 0.20908 0.41816 0.02017 1.00000
  Al1 Al 0.56650 0.13300 0.93961 1.00000
  Al2 Al 0.43350 0.86700 0.43961 1.00000
  S1 S 0.34693 0.69386 0.00508 1.00000
  S2 S 0.68562 0.37125 0.88067 1.00000
  S3 S 0.50147 0.00295 0.79004 1.00000
  S4 S 0.29524 0.59047 0.65001 1.00000
  S5 S 0.94726 0.89453 0.53572 1.00000
  S6 S 0.65307 0.30614 0.50508 1.00000
  S7 S 0.31438 0.62875 0.38067 1.00000
  S8 S 0.49853 0.99705 0.29004 1.00000
  S9 S 0.70476 0.40953 0.15001 1.00000
  S10 S 0.05274 0.10547 0.03572 1.00000
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