导航

HEAS Data Platform · 材料科学计算数据库

Zr2(PH3)3

Alexandria ALEX

Alex-ID: agm006201515 · 空间群: P1 (#1)

基础信息

化学式
Zr2(PH3)3
Alex-ID
agm006201515
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
138.68
ų
晶胞参数 a
6.7670
Å
晶胞参数 b
3.5910
Å
晶胞参数 c
6.5573
Å
α 角
84.70
°
β 角
68.16
°
γ 角
106.07
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2(PH3)3
Zr
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.3044
eV/atom
形成能
-0.1964
eV/atom
校正后总能量
-65.2332
eV
原始总能量
-65.2332
eV

电子结构

间接带隙
0.3721
eV
直接带隙
0.4386
eV
费米能级态密度
0.1462
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1336_spg1

分解产物

PH4 ZrPH H2

计算时间

2024-02-02 07:25:43

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: agm006201515).

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 agm006201515
data_agm006201515
_cell_length_a     6.76702
_cell_length_b     3.59105
_cell_length_c     6.55730
_cell_angle_alpha  84.70412
_cell_angle_beta   68.16180
_cell_angle_gamma  106.07129
_cell_volume       138.68332
_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 0.30800 0.68510 0.89762 1.00000
  Zr2 Zr 0.70682 0.33161 0.10307 1.00000
  P1 P 0.39822 0.70392 0.45868 1.00000
  P2 P 0.01092 0.02703 0.89470 1.00000
  P3 P 0.60010 0.39396 0.55021 1.00000
  H1 H 0.07819 0.86658 0.44375 1.00000
  H2 H 0.08668 0.90023 0.32457 1.00000
  H3 H 0.58280 0.80760 0.98726 1.00000
  H4 H 0.92344 0.23593 0.62621 1.00000
  H5 H 0.75371 0.74095 0.56550 1.00000
  H6 H 0.26217 0.36221 0.41907 1.00000
  H7 H 0.90985 0.28633 0.51595 1.00000
  H8 H 0.00035 0.45923 0.16732 1.00000
  H9 H 0.37875 0.19933 0.04608 1.00000
获取直接链接