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Ca2HfAs2

Alexandria ALEX

Alex-ID: agm002964751 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ca2HfAs2
Alex-ID
agm002964751
元素数
3
位点数
10
空间群
P4/mbm (#127)
晶系
tetragonal
体积
234.90
ų
晶胞参数 a
7.4656
Å
晶胞参数 b
7.4656
Å
晶胞参数 c
4.2146
Å
α 角
90.00
°
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
Ca2HfAs2
As
4.00 · 40.0%
Hf
2.00 · 20.0%
Ca
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2017
eV/atom
形成能
-0.8805
eV/atom
校正后总能量
-55.3185
eV
原始总能量
-55.3185
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
0.8446
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_3_spg127

分解产物

Ca3As2 Hf3As2

计算时间

2017-07-08 11:45:29

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: agm002964751).

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 agm002964751
data_agm002964751
_cell_length_a     7.46562
_cell_length_b     7.46562
_cell_length_c     4.21458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.90170
_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
  As1 As 0.33671 0.83671 0.00000 1.00000
  As2 As 0.83671 0.66329 0.00000 1.00000
  As3 As 0.66329 0.16329 0.00000 1.00000
  As4 As 0.16329 0.33671 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.15034 0.65034 0.50000 1.00000
  Ca2 Ca 0.65034 0.84966 0.50000 1.00000
  Ca3 Ca 0.84966 0.34966 0.50000 1.00000
  Ca4 Ca 0.34966 0.15034 0.50000 1.00000
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