Pu2Co3P4Ru

Alexandria ALEX

Alex-ID: agm034998541 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

Pu2Co3P4Ru

Alex-ID

agm034998541

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

144.36

Å³

晶胞参数 a

3.9755

晶胞参数 b

3.9755

晶胞参数 c

9.1338

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pu2Co3P4Ru

2.00 · 20.0%

3.00 · 30.0%

4.00 · 40.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8473

eV/atom

校正后总能量

-89.4239

原始总能量

-89.4239

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

26.6660

总磁矩

9.6774

μB

其他信息

原型 ID

AB2C3D4_64_spg21

分解产物

Pu2Co3P4Ru

计算时间

2024-09-13 12:43:12.723135

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: agm034998541).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm034998541
data_agm034998541
_cell_length_a     3.97552
_cell_length_b     3.97552
_cell_length_c     9.13381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.35744
_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
  Pu1 Pu 0.00000 0.50000 0.23678 1.00000
  Pu2 Pu 0.50000 0.00000 0.76322 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.88899 1.00000
  Co3 Co 0.50000 0.00000 0.11101 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.50000 0.64081 1.00000
  P4 P 0.50000 0.00000 0.35919 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000

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