CaMg(Ni7O8)2

Alexandria ALEX

Alex-ID: agm021568697 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

CaMg(Ni7O8)2

Alex-ID

agm021568697

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

310.67

Å³

晶胞参数 a

8.5125

晶胞参数 b

8.5125

晶胞参数 c

4.2874

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

CaMg(Ni7O8)2

1.00 · 3.1%

14.00 · 43.8%

16.00 · 50.0%

能量与稳定性

凸包上方能量

0.0222

eV/atom

形成能

-1.1486

eV/atom

校正后总能量

-200.6563

原始总能量

-159.1236

电子结构

间接带隙

2.3454

直接带隙

2.4742

费米能级态密度

0.0000

总磁矩

27.9998

μB

其他信息

原型 ID

ABC14D16_2_spg123

分解产物

MgNi9O10 CaO NiO

计算时间

2024-11-10 18:53:57.238711

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: agm021568697).

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 agm021568697
data_agm021568697
_cell_length_a     8.51245
_cell_length_b     8.51245
_cell_length_c     4.28742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.67412
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.25428 0.00000 0.50000 1.00000
  Ni4 Ni 0.74572 0.00000 0.50000 1.00000
  Ni5 Ni 0.24984 0.50000 0.50000 1.00000
  Ni6 Ni 0.75016 0.50000 0.50000 1.00000
  Ni7 Ni 0.00000 0.25428 0.50000 1.00000
  Ni8 Ni 0.50000 0.24984 0.50000 1.00000
  Ni9 Ni 0.00000 0.74572 0.50000 1.00000
  Ni10 Ni 0.50000 0.75016 0.50000 1.00000
  Ni11 Ni 0.25223 0.25223 0.00000 1.00000
  Ni12 Ni 0.74777 0.25223 0.00000 1.00000
  Ni13 Ni 0.25223 0.74777 0.00000 1.00000
  Ni14 Ni 0.74777 0.74777 0.00000 1.00000
  O1 O 0.00000 0.26456 0.00000 1.00000
  O2 O 0.50000 0.25275 0.00000 1.00000
  O3 O 0.00000 0.73544 0.00000 1.00000
  O4 O 0.50000 0.74725 0.00000 1.00000
  O5 O 0.24961 0.24961 0.50000 1.00000
  O6 O 0.75039 0.24961 0.50000 1.00000
  O7 O 0.24961 0.75039 0.50000 1.00000
  O8 O 0.75039 0.75039 0.50000 1.00000
  O9 O 0.00000 0.00000 0.50000 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
  O11 O 0.00000 0.50000 0.50000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.26456 0.00000 0.00000 1.00000
  O14 O 0.73544 0.00000 0.00000 1.00000
  O15 O 0.25275 0.50000 0.00000 1.00000
  O16 O 0.74725 0.50000 0.00000 1.00000

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