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Ce4Hf3ZrP8

Alexandria ALEX

Alex-ID: agm004736746 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ce4Hf3ZrP8
Alex-ID
agm004736746
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
331.28
ų
晶胞参数 a
7.7528
Å
晶胞参数 b
7.7809
Å
晶胞参数 c
7.7526
Å
α 角
119.88
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce4Hf3ZrP8
Ce
4.00 · 25.0%
Hf
3.00 · 18.8%
Zr
1.00 · 6.3%
P
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0008
eV/atom
形成能
-1.4380
eV/atom
校正后总能量
-128.4309
eV
原始总能量
-128.4309
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
13.8217
总磁矩
0.0004
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

CeHfP2 Ce3Hf2ZrP6

计算时间

2023-02-05 05:20:16.517314

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: agm004736746).

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 agm004736746
data_agm004736746
_cell_length_a     7.75278
_cell_length_b     7.78088
_cell_length_c     7.75256
_cell_angle_alpha  119.88080
_cell_angle_beta   120.00093
_cell_angle_gamma  90.00000
_cell_volume       331.27663
_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
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  P1 P 0.24367 0.72772 0.98404 1.00000
  P2 P 0.24368 0.72773 0.48735 1.00000
  P3 P 0.25800 0.27400 0.51600 1.00000
  P4 P 0.74037 0.72772 0.98404 1.00000
  P5 P 0.25963 0.27228 0.01596 1.00000
  P6 P 0.74200 0.72600 0.48400 1.00000
  P7 P 0.75632 0.27227 0.51265 1.00000
  P8 P 0.75633 0.27228 0.01596 1.00000
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