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ZrSc2P3

Alexandria ALEX

Alex-ID: agm033459110 · 空间群: I4/mmm (#139)

基础信息

化学式
ZrSc2P3
Alex-ID
agm033459110
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
111.71
ų
晶胞参数 a
8.3697
Å
晶胞参数 b
8.3697
Å
晶胞参数 c
8.3697
Å
α 角
154.10
°
β 角
154.10
°
γ 角
36.95
°

组成

元素组成(原子分数)
组成信息
化学式
ZrSc2P3
Zr
1.00 · 16.7%
Sc
2.00 · 33.3%
P
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0070
eV/atom
形成能
-1.4630
eV/atom
校正后总能量
-46.2191
eV
原始总能量
-46.2191
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
1.4236
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1990_spg44

分解产物

ZrSc3P4 ZrP

计算时间

2025-04-15 08:00:04

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: agm033459110).

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 agm033459110
data_agm033459110
_cell_length_a     8.36974
_cell_length_b     8.36974
_cell_length_c     8.36974
_cell_angle_alpha  154.10078
_cell_angle_beta   154.10078
_cell_angle_gamma  36.95313
_cell_volume       111.70503
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.16701 0.16701 0.00000 1.00000
  Sc2 Sc 0.83299 0.83299 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.33328 0.33328 0.00000 1.00000
  P3 P 0.66672 0.66672 0.00000 1.00000
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