Ca3NiGe2

Alexandria ALEX

Alex-ID: agm005672453 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ca3NiGe2

Alex-ID

agm005672453

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

606.31

Å³

晶胞参数 a

7.2440

晶胞参数 b

9.3482

晶胞参数 c

10.6433

α 角

90.00

β 角

122.73

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ca3NiGe2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.1598

eV/atom

形成能

-0.4293

eV/atom

校正后总能量

-94.4033

原始总能量

-94.4033

电子结构

间接带隙

0.0000

直接带隙

0.0153

费米能级态密度

18.0607

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2087_spg14

分解产物

CaNiGe Ca2Ge

计算时间

2023-08-07 11:22:33.704917

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: agm005672453).

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 agm005672453
data_agm005672453
_cell_length_a     7.24400
_cell_length_b     9.34815
_cell_length_c     10.64327
_cell_angle_alpha  90.00000
_cell_angle_beta   122.73029
_cell_angle_gamma  90.00000
_cell_volume       606.30537
_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 0.31003 0.88110 0.10653 1.00000
  Ca2 Ca 0.18997 0.38110 0.39347 1.00000
  Ca3 Ca 0.68997 0.11890 0.89347 1.00000
  Ca4 Ca 0.81003 0.61890 0.60653 1.00000
  Ca5 Ca 0.43230 0.51468 0.20370 1.00000
  Ca6 Ca 0.06770 0.01468 0.29630 1.00000
  Ca7 Ca 0.56770 0.48532 0.79630 1.00000
  Ca8 Ca 0.93230 0.98532 0.70370 1.00000
  Ca9 Ca 0.81662 0.66915 0.14364 1.00000
  Ca10 Ca 0.68338 0.16915 0.35636 1.00000
  Ca11 Ca 0.18338 0.33085 0.85636 1.00000
  Ca12 Ca 0.31662 0.83085 0.64364 1.00000
  Ni1 Ni 0.51767 0.89207 0.44420 1.00000
  Ni2 Ni 0.98233 0.39207 0.05580 1.00000
  Ni3 Ni 0.48233 0.10793 0.55580 1.00000
  Ni4 Ni 0.01767 0.60793 0.94420 1.00000
  Ge1 Ge 0.78141 0.83878 0.38473 1.00000
  Ge2 Ge 0.71859 0.33878 0.11527 1.00000
  Ge3 Ge 0.21859 0.16122 0.61527 1.00000
  Ge4 Ge 0.28141 0.66122 0.88473 1.00000
  Ge5 Ge 0.30017 0.69600 0.38451 1.00000
  Ge6 Ge 0.19983 0.19600 0.11549 1.00000
  Ge7 Ge 0.69983 0.30400 0.61549 1.00000
  Ge8 Ge 0.80017 0.80400 0.88451 1.00000

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