Ca2Ga2CuNi5

Alexandria ALEX

Alex-ID: agm005138741 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Ca2Ga2CuNi5

Alex-ID

agm005138741

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

303.67

Å³

晶胞参数 a

3.2845

晶胞参数 b

9.6154

晶胞参数 c

9.6154

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

Ca2Ga2CuNi5

4.00 · 20.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.1974

eV/atom

形成能

-0.1383

eV/atom

校正后总能量

-89.0501

原始总能量

-89.0501

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.0718

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Ca3Ga2Ni7 CaGaNi4 CaGa2Ni3 CaCu4Ni

计算时间

2022-07-14 17:05:41.293163

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: agm005138741).

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 agm005138741
data_agm005138741
_cell_length_a     3.28452
_cell_length_b     9.61542
_cell_length_c     9.61542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.67420
_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 0.67372 0.17372 1.00000
  Ca2 Ca 0.00000 0.32628 0.82628 1.00000
  Ca3 Ca 0.00000 0.17372 0.32628 1.00000
  Ca4 Ca 0.00000 0.82628 0.67372 1.00000
  Ga1 Ga 0.00000 0.12677 0.62677 1.00000
  Ga2 Ga 0.00000 0.87323 0.37323 1.00000
  Ga3 Ga 0.00000 0.62677 0.87323 1.00000
  Ga4 Ga 0.00000 0.37323 0.12677 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.19417 0.05927 1.00000
  Ni2 Ni 0.50000 0.80583 0.94073 1.00000
  Ni3 Ni 0.50000 0.05927 0.80583 1.00000
  Ni4 Ni 0.50000 0.69417 0.44073 1.00000
  Ni5 Ni 0.50000 0.94073 0.19417 1.00000
  Ni6 Ni 0.50000 0.30583 0.55927 1.00000
  Ni7 Ni 0.50000 0.55927 0.69417 1.00000
  Ni8 Ni 0.50000 0.44073 0.30583 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000

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