Ca2Pr3Hf5

Alexandria ALEX

Alex-ID: agm011925353 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca2Pr3Hf5

Alex-ID

agm011925353

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

603.62

Å³

晶胞参数 a

7.8636

晶胞参数 b

8.9102

晶胞参数 c

9.4546

α 角

79.54

β 角

85.54

γ 角

67.92

组成

元素组成（原子分数）

组成信息

化学式

Ca2Pr3Hf5

4.00 · 20.0%

6.00 · 30.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.2762

eV/atom

形成能

0.2762

eV/atom

校正后总能量

-130.7217

原始总能量

-130.7217

电子结构

间接带隙

0.0000

直接带隙

0.0134

费米能级态密度

25.9461

总磁矩

0.0003

μB

其他信息

原型 ID

A2B3C5_509_spg15

分解产物

Ca Pr Hf

计算时间

2024-05-28 11:45:04.916161

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: agm011925353).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011925353
data_agm011925353
_cell_length_a     7.86362
_cell_length_b     8.91018
_cell_length_c     9.45462
_cell_angle_alpha  79.53636
_cell_angle_beta   85.54399
_cell_angle_gamma  67.91873
_cell_volume       603.61981
_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 0.97594 0.79258 0.17797 1.00000
  Ca2 Ca 0.02406 0.20742 0.82203 1.00000
  Ca3 Ca 0.71777 0.61601 0.97916 1.00000
  Ca4 Ca 0.28223 0.38399 0.02084 1.00000
  Pr1 Pr 0.32855 0.93153 0.12807 1.00000
  Pr2 Pr 0.67145 0.06847 0.87193 1.00000
  Pr3 Pr 0.35970 0.29704 0.63073 1.00000
  Pr4 Pr 0.64030 0.70296 0.36927 1.00000
  Pr5 Pr 0.86529 0.20483 0.20405 1.00000
  Pr6 Pr 0.13471 0.79517 0.79595 1.00000
  Hf1 Hf 0.15934 0.05510 0.48402 1.00000
  Hf2 Hf 0.84066 0.94490 0.51598 1.00000
  Hf3 Hf 0.44722 0.47672 0.28979 1.00000
  Hf4 Hf 0.89697 0.59086 0.63459 1.00000
  Hf5 Hf 0.55278 0.52328 0.71021 1.00000
  Hf6 Hf 0.10303 0.40914 0.36541 1.00000
  Hf7 Hf 0.21858 0.69270 0.48212 1.00000
  Hf8 Hf 0.78142 0.30730 0.51788 1.00000
  Hf9 Hf 0.51221 0.86998 0.65846 1.00000
  Hf10 Hf 0.48779 0.13002 0.34154 1.00000

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