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Ba3Mg7In4

Alexandria ALEX

Alex-ID: agm005705067 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ba3Mg7In4
Alex-ID
agm005705067
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
419.07
ų
晶胞参数 a
5.1614
Å
晶胞参数 b
9.6467
Å
晶胞参数 c
9.7149
Å
α 角
66.03
°
β 角
74.59
°
γ 角
74.48
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3Mg7In4
Ba
3.00 · 21.4%
Mg
7.00 · 50.0%
In
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0229
eV/atom
形成能
-0.2295
eV/atom
校正后总能量
-31.2215
eV
原始总能量
-31.2215
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0186
eV
费米能级态密度
9.6933
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

Ba(MgIn)2 Ba2Mg17 BaMgIn

计算时间

2023-06-29 16:55:53.180082

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: agm005705067).

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 agm005705067
data_agm005705067
_cell_length_a     5.16144
_cell_length_b     9.64671
_cell_length_c     9.71488
_cell_angle_alpha  66.03115
_cell_angle_beta   74.59465
_cell_angle_gamma  74.48307
_cell_volume       419.06716
_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 0.29482 0.20497 0.20538 1.00000
  Ba2 Ba 0.70518 0.79503 0.79462 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.33202 0.81737 0.51858 1.00000
  Mg2 Mg 0.49931 0.18778 0.81360 1.00000
  Mg3 Mg 0.85213 0.37125 0.92450 1.00000
  Mg4 Mg 0.66798 0.18263 0.48142 1.00000
  Mg5 Mg 0.14787 0.62875 0.07550 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50069 0.81222 0.18640 1.00000
  In1 In 0.65414 0.47939 0.21232 1.00000
  In2 In 0.34586 0.52061 0.78768 1.00000
  In3 In 0.87029 0.91827 0.34116 1.00000
  In4 In 0.12971 0.08173 0.65884 1.00000
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