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Ba3(AcIn2)2

Alexandria ALEX

Alex-ID: agm003333233 · 空间群: C2/m (#12)

基础信息

化学式
Ba3(AcIn2)2
Alex-ID
agm003333233
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
350.16
ų
晶胞参数 a
5.4946
Å
晶胞参数 b
7.3132
Å
晶胞参数 c
11.1296
Å
α 角
57.84
°
β 角
75.67
°
γ 角
67.91
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3(AcIn2)2
Ba
3.00 · 33.3%
Ac
2.00 · 22.2%
In
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1002
eV/atom
形成能
-0.2782
eV/atom
校正后总能量
-27.5675
eV
原始总能量
-27.5674
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0536
eV
费米能级态密度
7.8077
总磁矩
-0.0008
μB

其他信息

原型 ID

A2B3C4_293_spg12

分解产物

AcIn Ba2In BaIn

计算时间

2022-01-29 16:07:43.798449

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: agm003333233).

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 agm003333233
data_agm003333233
_cell_length_a     5.49464
_cell_length_b     7.31324
_cell_length_c     11.12960
_cell_angle_alpha  57.83741
_cell_angle_beta   75.67117
_cell_angle_gamma  67.90802
_cell_volume       350.16246
_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 0.55246 0.22770 0.66761 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.44754 0.77230 0.33239 1.00000
  Ac1 Ac 0.74946 0.20150 0.29999 1.00000
  Ac2 Ac 0.25054 0.79850 0.70001 1.00000
  In1 In 0.27988 0.37259 0.06803 1.00000
  In2 In 0.88898 0.62137 0.60018 1.00000
  In3 In 0.11102 0.37863 0.39982 1.00000
  In4 In 0.72012 0.62741 0.93197 1.00000
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