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Ac4PrIn3

Alexandria ALEX

Alex-ID: agm014580171 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Ac4PrIn3
Alex-ID
agm014580171
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
572.68
ų
晶胞参数 a
9.9944
Å
晶胞参数 b
9.9944
Å
晶胞参数 c
9.9944
Å
α 角
95.86
°
β 角
95.86
°
γ 角
142.75
°

组成

元素组成（原子分数）
组成信息
化学式
Ac4PrIn3
Ac
8.00 · 50.0%
Pr
2.00 · 12.5%
In
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3585
eV/atom
校正后总能量
-64.7892
eV
原始总能量
-64.7892
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
15.5899
总磁矩
0.1443
μB

其他信息

原型 ID

AB3C4_1160_spg72

分解产物

Ac4PrIn3

计算时间

2024-11-15 01:33:57.507611

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: agm014580171).

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 agm014580171
data_agm014580171
_cell_length_a     9.99441
_cell_length_b     9.99441
_cell_length_c     9.99441
_cell_angle_alpha  95.85550
_cell_angle_beta   95.85550
_cell_angle_gamma  142.74604
_cell_volume       572.67776
_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
  Ac1 Ac 0.41458 0.27869 0.69328 1.00000
  Ac2 Ac 0.58542 0.72131 0.30672 1.00000
  Ac3 Ac 0.72131 0.41458 0.13589 1.00000
  Ac4 Ac 0.08542 0.77869 0.86411 1.00000
  Ac5 Ac 0.27869 0.58542 0.86411 1.00000
  Ac6 Ac 0.91458 0.22131 0.13589 1.00000
  Ac7 Ac 0.77869 0.91458 0.69328 1.00000
  Ac8 Ac 0.22131 0.08542 0.30672 1.00000
  Pr1 Pr 0.75000 0.25000 0.50000 1.00000
  Pr2 Pr 0.25000 0.75000 0.50000 1.00000
  In1 In 0.75000 0.75000 0.00000 1.00000
  In2 In 0.25000 0.25000 0.00000 1.00000
  In3 In 0.34226 0.84226 0.18452 1.00000
  In4 In 0.65774 0.15774 0.81548 1.00000
  In5 In 0.15774 0.34226 0.50000 1.00000
  In6 In 0.84226 0.65774 0.50000 1.00000
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