导航

HEAS Data Platform · 材料科学计算数据库

ErPu(ZrP2)2

Alexandria ALEX

Alex-ID: agm034221557 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
ErPu(ZrP2)2
Alex-ID
agm034221557
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
322.91
ų
晶胞参数 a
7.6982
Å
晶胞参数 b
7.6982
Å
晶胞参数 c
7.6982
Å
α 角
119.91
°
β 角
119.96
°
γ 角
90.11
°

组成

元素组成（原子分数）
组成信息
化学式
ErPu(ZrP2)2
Er
2.00 · 12.5%
Pu
2.00 · 12.5%
Zr
4.00 · 25.0%
P
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0032
eV/atom
形成能
-1.4075
eV/atom
校正后总能量
-137.7806
eV
原始总能量
-137.7806
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
24.1009
总磁矩
10.3838
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

ErPu2(ZrP2)3 Er5ZrP6 PuZr2P3

计算时间

2025-04-01 15:43:55

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: agm034221557).

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 agm034221557
data_agm034221557
_cell_length_a     7.69820
_cell_length_b     7.69820
_cell_length_c     7.69820
_cell_angle_alpha  119.90661
_cell_angle_beta   119.96190
_cell_angle_gamma  90.11392
_cell_volume       322.91159
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.00000 0.00000 0.50000 1.00000
  P1 P 0.24624 0.25416 0.50791 1.00000
  P2 P 0.24624 0.73833 0.99209 1.00000
  P3 P 0.75376 0.26167 0.00791 1.00000
  P4 P 0.75376 0.74584 0.49209 1.00000
  P5 P 0.24665 0.25402 0.99263 1.00000
  P6 P 0.76139 0.25402 0.50737 1.00000
  P7 P 0.23861 0.74598 0.49263 1.00000
  P8 P 0.75335 0.74598 0.00737 1.00000
获取直接链接