Ho2NpCoO8

Alexandria ALEX

Alex-ID: agm004906010 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ho2NpCoO8

Alex-ID

agm004906010

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

167.34

Å³

晶胞参数 a

4.9446

晶胞参数 b

4.9507

晶胞参数 c

6.9131

α 角

95.30

β 角

84.90

γ 角

94.86

组成

元素组成（原子分数）

组成信息

化学式

Ho2NpCoO8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0967

eV/atom

形成能

-3.0451

eV/atom

校正后总能量

-105.4289

原始总能量

-97.9366

电子结构

间接带隙

0.6237

直接带隙

0.6743

费米能级态密度

-0.4391

总磁矩

1.9997

μB

其他信息

原型 ID

ABC2D8_453_spg2

分解产物

Ho6NpO12 HoNpO5 Co3O4 CoO8

计算时间

2023-01-01 22:23:35.562278

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: agm004906010).

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 agm004906010
data_agm004906010
_cell_length_a     4.94460
_cell_length_b     4.95067
_cell_length_c     6.91315
_cell_angle_alpha  95.30038
_cell_angle_beta   84.89945
_cell_angle_gamma  94.86107
_cell_volume       167.33621
_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
  Ho1 Ho 0.54174 0.45939 0.73047 1.00000
  Ho2 Ho 0.45826 0.54061 0.26953 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.15250 0.84398 0.25789 1.00000
  O2 O 0.69737 0.70649 0.00079 1.00000
  O3 O 0.79293 0.21657 0.19034 1.00000
  O4 O 0.84750 0.15602 0.74211 1.00000
  O5 O 0.30263 0.29351 0.99921 1.00000
  O6 O 0.20707 0.78343 0.80966 1.00000
  O7 O 0.71768 0.72031 0.50047 1.00000
  O8 O 0.28232 0.27969 0.49953 1.00000

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