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CaPm5In3

Alexandria ALEX

Alex-ID: agm003568028 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
CaPm5In3
Alex-ID
agm003568028
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
547.38
ų
晶胞参数 a
6.8962
Å
晶胞参数 b
9.5736
Å
晶胞参数 c
9.5735
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaPm5In3
Ca
2.00 · 11.1%
Pm
10.00 · 55.6%
In
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0001
eV/atom
形成能
-0.3654
eV/atom
校正后总能量
-74.7056
eV
原始总能量
-74.7056
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
17.5097
总磁矩
0.0062
μB

其他信息

原型 ID

AB3C5_128_spg193

分解产物

Pm5In3 Pm3In CaPmIn

计算时间

2022-03-24 19:04:51.456506

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: agm003568028).

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 agm003568028
data_agm003568028
_cell_length_a     6.89624
_cell_length_b     9.57357
_cell_length_c     9.57352
_cell_angle_alpha  120.00017
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       547.37840
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.66668 0.33336 1.00000
  Pm2 Pm 0.50000 0.33332 0.66664 1.00000
  Pm3 Pm 0.00000 0.33332 0.66664 1.00000
  Pm4 Pm 0.50000 0.66668 0.33336 1.00000
  Pm5 Pm 0.75000 0.66519 0.66521 1.00000
  Pm6 Pm 0.75000 0.99998 0.33479 1.00000
  Pm7 Pm 0.75000 0.33482 0.00000 1.00000
  Pm8 Pm 0.25000 0.33481 0.33479 1.00000
  Pm9 Pm 0.25000 0.00002 0.66521 1.00000
  Pm10 Pm 0.25000 0.66518 1.00000 1.00000
  In1 In 0.75000 0.33235 0.33235 1.00000
  In2 In 0.75000 0.00000 0.66765 1.00000
  In3 In 0.75000 0.66763 1.00000 1.00000
  In4 In 0.25000 0.66765 0.66765 1.00000
  In5 In 0.25000 1.00000 0.33235 1.00000
  In6 In 0.25000 0.33237 0.00000 1.00000
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