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Zr3P2H

Alexandria ALEX

Alex-ID: agm003418280 · 空间群: C2/c (#15)

基础信息

化学式
Zr3P2H
Alex-ID
agm003418280
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
205.27
ų
晶胞参数 a
5.2085
Å
晶胞参数 b
7.3159
Å
晶胞参数 c
6.2551
Å
α 角
106.95
°
β 角
114.60
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr3P2H
Zr
6.00 · 50.0%
P
4.00 · 33.3%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1651
eV/atom
形成能
-0.9778
eV/atom
校正后总能量
-91.1419
eV
原始总能量
-91.1419
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
7.5561
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1316_spg15

分解产物

Zr3P2 ZrP ZrH2

计算时间

2022-02-13 08:27:55.694494

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: agm003418280).

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 agm003418280
data_agm003418280
_cell_length_a     5.20851
_cell_length_b     7.31588
_cell_length_c     6.25513
_cell_angle_alpha  106.94722
_cell_angle_beta   114.60368
_cell_angle_gamma  90.00000
_cell_volume       205.27163
_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
  Zr1 Zr 0.47810 0.25000 1.00000 1.00000
  Zr2 Zr 0.52190 0.75000 0.00000 1.00000
  Zr3 Zr 0.16645 0.08441 0.33580 1.00000
  Zr4 Zr 0.83065 0.41559 0.66420 1.00000
  Zr5 Zr 0.16935 0.58441 0.33580 1.00000
  Zr6 Zr 0.83355 0.91559 0.66420 1.00000
  P1 P 0.67067 0.58408 0.33742 1.00000
  P2 P 0.66675 0.08408 0.33742 1.00000
  P3 P 0.33325 0.91592 0.66258 1.00000
  P4 P 0.32933 0.41592 0.66258 1.00000
  H1 H 0.93455 0.75000 1.00000 1.00000
  H2 H 0.06545 0.25000 0.00000 1.00000
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