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Ca3Pr2Ga3

Alexandria ALEX

Alex-ID: agm009136277 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Ca3Pr2Ga3
Alex-ID
agm009136277
元素数
3
位点数
16
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
484.17
ų
晶胞参数 a
9.0325
Å
晶胞参数 b
9.0325
Å
晶胞参数 c
6.8526
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca3Pr2Ga3
Ca
6.00 · 37.5%
Pr
4.00 · 25.0%
Ga
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0645
eV/atom
形成能
-0.3776
eV/atom
校正后总能量
-55.3652
eV
原始总能量
-55.3651
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
15.8058
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_5_spg193

分解产物

Ca28Ga11 CaPrGa PrGa2

计算时间

2024-03-10 03:55:47.509824

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: agm009136277).

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 agm009136277
data_agm009136277
_cell_length_a     9.03252
_cell_length_b     9.03252
_cell_length_c     6.85257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       484.17489
_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 0.25391 0.25391 0.25000 1.00000
  Ca2 Ca 0.74609 0.00000 0.25000 1.00000
  Ca3 Ca 0.00000 0.74609 0.25000 1.00000
  Ca4 Ca 0.74609 0.74609 0.75000 1.00000
  Ca5 Ca 0.25391 0.00000 0.75000 1.00000
  Ca6 Ca 0.00000 0.25391 0.75000 1.00000
  Pr1 Pr 0.33333 0.66667 0.00000 1.00000
  Pr2 Pr 0.66667 0.33333 0.50000 1.00000
  Pr3 Pr 0.66667 0.33333 0.00000 1.00000
  Pr4 Pr 0.33333 0.66667 0.50000 1.00000
  Ga1 Ga 0.60104 0.60104 0.25000 1.00000
  Ga2 Ga 0.39896 0.00000 0.25000 1.00000
  Ga3 Ga 0.00000 0.39896 0.25000 1.00000
  Ga4 Ga 0.39896 0.39896 0.75000 1.00000
  Ga5 Ga 0.60104 0.00000 0.75000 1.00000
  Ga6 Ga 0.00000 0.60104 0.75000 1.00000
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