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Ca3Pr2Sb3

Alexandria ALEX

Alex-ID: agm010010557 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Ca3Pr2Sb3
Alex-ID
agm010010557
元素数
3
位点数
16
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
508.41
ų
晶胞参数 a
9.2714
Å
晶胞参数 b
9.2714
Å
晶胞参数 c
6.8297
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
Ca3Pr2Sb3
Ca
6.00 · 37.5%
Pr
4.00 · 25.0%
Sb
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0468
eV/atom
形成能
-0.9340
eV/atom
校正后总能量
-70.8267
eV
原始总能量
-70.8267
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
13.4405
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_5_spg193

分解产物

Pr5Sb3 Ca5Sb3

计算时间

2024-03-23 16:42:47.660699

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: agm010010557).

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 agm010010557
data_agm010010557
_cell_length_a     9.27136
_cell_length_b     9.27136
_cell_length_c     6.82968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       508.41401
_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 0.25269 0.00000 0.25000 1.00000
  Ca2 Ca 0.00000 0.25269 0.25000 1.00000
  Ca3 Ca 0.74731 0.74731 0.25000 1.00000
  Ca4 Ca 0.74731 0.00000 0.75000 1.00000
  Ca5 Ca 0.00000 0.74731 0.75000 1.00000
  Ca6 Ca 0.25269 0.25269 0.75000 1.00000
  Pr1 Pr 0.66667 0.33333 0.00000 1.00000
  Pr2 Pr 0.33333 0.66667 0.50000 1.00000
  Pr3 Pr 0.33333 0.66667 0.00000 1.00000
  Pr4 Pr 0.66667 0.33333 0.50000 1.00000
  Sb1 Sb 0.61528 0.00000 0.25000 1.00000
  Sb2 Sb 0.00000 0.61528 0.25000 1.00000
  Sb3 Sb 0.38472 0.38472 0.25000 1.00000
  Sb4 Sb 0.38472 0.00000 0.75000 1.00000
  Sb5 Sb 0.00000 0.38472 0.75000 1.00000
  Sb6 Sb 0.61528 0.61528 0.75000 1.00000
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