Ca3Pu(MnP)8

Alexandria ALEX

Alex-ID: agm021005646 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Ca3Pu(MnP)8

Alex-ID

agm021005646

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

338.57

Å³

晶胞参数 a

3.7779

晶胞参数 b

3.7779

晶胞参数 c

23.7209

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

Ca3Pu(MnP)8

3.00 · 15.0%

1.00 · 5.0%

8.00 · 40.0%

能量与稳定性

凸包上方能量

0.1814

eV/atom

形成能

-0.5913

eV/atom

校正后总能量

-148.8004

原始总能量

-148.8004

电子结构

间接带隙

0.0000

直接带隙

0.0095

费米能级态密度

19.0267

总磁矩

-11.0261

μB

其他信息

原型 ID

AB3C8D8_6_spg123

分解产物

CaPu(MnP)4 Ca(MnP)2

计算时间

2024-11-12 11:33:42.257101

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: agm021005646).

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 agm021005646
data_agm021005646
_cell_length_a     3.77794
_cell_length_b     3.77794
_cell_length_c     23.72089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.56507
_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
  Ca1 Ca 0.50000 0.50000 0.66249 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.33751 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.11102 1.00000
  Mn2 Mn 0.00000 0.50000 0.77339 1.00000
  Mn3 Mn 0.50000 0.00000 0.22661 1.00000
  Mn4 Mn 0.00000 0.50000 0.88898 1.00000
  Mn5 Mn 0.00000 0.50000 0.11102 1.00000
  Mn6 Mn 0.50000 0.00000 0.77339 1.00000
  Mn7 Mn 0.00000 0.50000 0.22661 1.00000
  Mn8 Mn 0.50000 0.00000 0.88898 1.00000
  P1 P 0.00000 0.00000 0.16495 1.00000
  P2 P 0.50000 0.50000 0.45522 1.00000
  P3 P 0.00000 0.00000 0.70920 1.00000
  P4 P 0.50000 0.50000 0.05676 1.00000
  P5 P 0.50000 0.50000 0.94324 1.00000
  P6 P 0.00000 0.00000 0.29080 1.00000
  P7 P 0.50000 0.50000 0.54478 1.00000
  P8 P 0.00000 0.00000 0.83505 1.00000

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