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BaMg3Si2

Alexandria ALEX

Alex-ID: agm005807009 · 空间群: C2/m (#12)

基础信息

化学式
BaMg3Si2
Alex-ID
agm005807009
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
436.73
ų
晶胞参数 a
4.4500
Å
晶胞参数 b
9.3690
Å
晶胞参数 c
11.1036
Å
α 角
103.39
°
β 角
90.00
°
γ 角
103.74
°

组成

元素组成(原子分数)
组成信息
化学式
BaMg3Si2
Ba
3.00 · 16.7%
Mg
9.00 · 50.0%
Si
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0359
eV/atom
形成能
-0.2561
eV/atom
校正后总能量
-57.2670
eV
原始总能量
-57.2670
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0724
eV
费米能级态密度
6.2287
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1821_spg12

分解产物

Ba5Mg19Si12 BaMgSi

计算时间

2023-08-22 15:14:23.066523

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: agm005807009).

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 agm005807009
data_agm005807009
_cell_length_a     4.45001
_cell_length_b     9.36904
_cell_length_c     11.10361
_cell_angle_alpha  103.38558
_cell_angle_beta   90.00000
_cell_angle_gamma  103.73814
_cell_volume       436.73428
_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 0.15451 0.30903 0.70459 1.00000
  Ba2 Ba 0.84549 0.69097 0.29541 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.04542 0.09085 0.34622 1.00000
  Mg2 Mg 0.95458 0.90915 0.65378 1.00000
  Mg3 Mg 0.21479 0.42958 0.39244 1.00000
  Mg4 Mg 0.78521 0.57042 0.60756 1.00000
  Mg5 Mg 0.62664 0.25328 0.21333 1.00000
  Mg6 Mg 0.37336 0.74672 0.78667 1.00000
  Mg7 Mg 0.50000 0.00000 0.50000 1.00000
  Mg8 Mg 0.32287 0.64573 0.02647 1.00000
  Mg9 Mg 0.67713 0.35427 0.97353 1.00000
  Si1 Si 0.19732 0.39465 0.13361 1.00000
  Si2 Si 0.80268 0.60535 0.86639 1.00000
  Si3 Si 0.47296 0.94591 0.21966 1.00000
  Si4 Si 0.52704 0.05409 0.78034 1.00000
  Si5 Si 0.35595 0.71190 0.53722 1.00000
  Si6 Si 0.64405 0.28810 0.46278 1.00000
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