Ca2Ge5N8

Alexandria ALEX

Alex-ID: agm007922158 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Ca2Ge5N8

Alex-ID

agm007922158

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

427.00

Å³

晶胞参数 a

8.1066

晶胞参数 b

8.1066

晶胞参数 c

10.3137

α 角

69.51

β 角

110.49

γ 角

137.17

组成

元素组成（原子分数）

组成信息

化学式

Ca2Ge5N8

4.00 · 13.3%

10.00 · 33.3%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5881

eV/atom

校正后总能量

-199.0653

原始总能量

-199.0653

电子结构

间接带隙

2.1411

直接带隙

2.2876

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C8_11_spg9

分解产物

Ca2Ge5N8

计算时间

2025-02-28 10:41:06

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: agm007922158).

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 agm007922158
data_agm007922158
_cell_length_a     8.10658
_cell_length_b     8.10658
_cell_length_c     10.31368
_cell_angle_alpha  69.51159
_cell_angle_beta   110.48841
_cell_angle_gamma  137.16505
_cell_volume       427.00360
_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 0.24095 0.22517 0.01420 1.00000
  Ca2 Ca 0.77483 0.75905 0.51420 1.00000
  Ca3 Ca 0.85501 0.64810 0.18841 1.00000
  Ca4 Ca 0.35190 0.14499 0.68841 1.00000
  Ge1 Ge 0.26603 0.14968 0.35560 1.00000
  Ge2 Ge 0.85032 0.73397 0.85560 1.00000
  Ge3 Ge 0.55128 0.04270 0.31508 1.00000
  Ge4 Ge 0.95730 0.44872 0.81508 1.00000
  Ge5 Ge 0.25499 0.75196 0.06162 1.00000
  Ge6 Ge 0.24804 0.74501 0.56162 1.00000
  Ge7 Ge 0.15996 0.43454 0.36812 1.00000
  Ge8 Ge 0.56546 0.84004 0.86812 1.00000
  Ge9 Ge 0.85937 0.14098 0.12651 1.00000
  Ge10 Ge 0.85902 0.14063 0.62651 1.00000
  N1 N 0.37206 0.39537 0.43658 1.00000
  N2 N 0.60463 0.62794 0.93658 1.00000
  N3 N 0.10435 0.85736 0.00641 1.00000
  N4 N 0.14264 0.89565 0.50641 1.00000
  N5 N 0.55465 0.96054 0.16916 1.00000
  N6 N 0.03946 0.44535 0.66916 1.00000
  N7 N 0.04849 0.44672 0.17590 1.00000
  N8 N 0.55328 0.95151 0.67590 1.00000
  N9 N 0.99557 0.01858 0.21430 1.00000
  N10 N 0.98142 0.00443 0.71430 1.00000
  N11 N 0.83863 0.15121 0.93630 1.00000
  N12 N 0.84879 0.16137 0.43630 1.00000
  N13 N 0.49752 0.24199 0.26808 1.00000
  N14 N 0.75801 0.50248 0.76808 1.00000
  N15 N 0.29519 0.72695 0.40563 1.00000
  N16 N 0.27305 0.70481 0.90563 1.00000

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