GaH13(C2N)2

Alexandria ALEX

Alex-ID: agm005276936 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

GaH13(C2N)2

Alex-ID

agm005276936

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

393.48

Å³

晶胞参数 a

6.4590

晶胞参数 b

7.2905

晶胞参数 c

8.9700

α 角

82.21

β 角

73.80

γ 角

76.62

组成

元素组成（原子分数）

组成信息

化学式

GaH13(C2N)2

2.00 · 5.0%

26.00 · 65.0%

8.00 · 20.0%

4.00 · 10.0%

能量与稳定性

凸包上方能量

0.1498

eV/atom

形成能

-0.2600

eV/atom

校正后总能量

-206.2909

原始总能量

-206.2909

电子结构

间接带隙

3.4030

直接带隙

3.5864

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D13_5_spg2

分解产物

H4C H3N C GaN

计算时间

2023-06-10 04:58:08.691317

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: agm005276936).

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 agm005276936
data_agm005276936
_cell_length_a     6.45905
_cell_length_b     7.29054
_cell_length_c     8.96998
_cell_angle_alpha  82.21110
_cell_angle_beta   73.80053
_cell_angle_gamma  76.62271
_cell_volume       393.47901
_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
  Ga1 Ga 0.45452 0.90786 0.87797 1.00000
  Ga2 Ga 0.54548 0.09214 0.12203 1.00000
  H1 H 0.29343 0.63010 0.18323 1.00000
  H2 H 0.28467 0.34531 0.77513 1.00000
  H3 H 0.03865 0.14805 0.42145 1.00000
  H4 H 0.71533 0.65469 0.22487 1.00000
  H5 H 0.95205 0.78872 0.77846 1.00000
  H6 H 0.41009 0.75178 0.61878 1.00000
  H7 H 0.98404 0.61076 0.65178 1.00000
  H8 H 0.33631 0.41076 0.44453 1.00000
  H9 H 0.31593 0.76789 0.32568 1.00000
  H10 H 0.70657 0.36990 0.81677 1.00000
  H11 H 0.79123 0.08249 0.11859 1.00000
  H12 H 0.84387 0.12746 0.80872 1.00000
  H13 H 0.63726 0.83083 0.48220 1.00000
  H14 H 0.68407 0.23211 0.67432 1.00000
  H15 H 0.84968 0.72493 0.03093 1.00000
  H16 H 0.68917 0.54674 0.06595 1.00000
  H17 H 0.04795 0.21128 0.22154 1.00000
  H18 H 0.96135 0.85195 0.57855 1.00000
  H19 H 0.58991 0.24822 0.38122 1.00000
  H20 H 0.15032 0.27507 0.96907 1.00000
  H21 H 0.01596 0.38924 0.34822 1.00000
  H22 H 0.31083 0.45326 0.93405 1.00000
  H23 H 0.66369 0.58924 0.55547 1.00000
  H24 H 0.20877 0.91751 0.88141 1.00000
  H25 H 0.36274 0.16917 0.51780 1.00000
  H26 H 0.15613 0.87254 0.19128 1.00000
  C1 C 0.10195 0.24304 0.31926 1.00000
  C2 C 0.69338 0.22783 0.79570 1.00000
  C3 C 0.40984 0.26399 0.41148 1.00000
  C4 C 0.89805 0.75696 0.68074 1.00000
  C5 C 0.69950 0.68121 0.10408 1.00000
  C6 C 0.30050 0.31879 0.89592 1.00000
  C7 C 0.59016 0.73601 0.58852 1.00000
  C8 C 0.30662 0.77217 0.20430 1.00000
  N1 N 0.66168 0.77647 0.71786 1.00000
  N2 N 0.33832 0.22353 0.28214 1.00000
  N3 N 0.50314 0.82888 0.09449 1.00000
  N4 N 0.49686 0.17112 0.90551 1.00000

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