Ca2Ni4Ge3Ru

Alexandria ALEX

Alex-ID: agm004508317 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

Ca2Ni4Ge3Ru

Alex-ID

agm004508317

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

163.25

Å³

晶胞参数 a

4.0011

晶胞参数 b

4.0011

晶胞参数 c

10.1974

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

Ca2Ni4Ge3Ru

2.00 · 20.0%

4.00 · 40.0%

3.00 · 30.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.0807

eV/atom

形成能

-0.3902

eV/atom

校正后总能量

-54.1700

原始总能量

-54.1700

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.1481

总磁矩

0.8593

μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

CaGeRu Ca5Ni17Ge8 CaNi3Ge2 Ru

计算时间

2022-06-21 03:43:19.132352

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: agm004508317).

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 agm004508317
data_agm004508317
_cell_length_a     4.00111
_cell_length_b     4.00111
_cell_length_c     10.19736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.24845
_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 0.00000 0.24881 1.00000
  Ca2 Ca 0.00000 0.50000 0.75119 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.63762 1.00000
  Ni4 Ni 0.00000 0.50000 0.36238 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.87088 1.00000
  Ge3 Ge 0.00000 0.50000 0.12912 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000

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