GaH10C2N

Alexandria ALEX

Alex-ID: agm091249952 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

GaH10C2N

Alex-ID

agm091249952

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

588.47

Å³

晶胞参数 a

9.2548

晶胞参数 b

9.2548

晶胞参数 c

10.6409

α 角

79.04

β 角

100.96

γ 角

138.74

组成

元素组成（原子分数）

组成信息

化学式

GaH10C2N

4.00 · 7.1%

40.00 · 71.4%

8.00 · 14.3%

4.00 · 7.1%

能量与稳定性

凸包上方能量

0.1642

eV/atom

形成能

-0.2391

eV/atom

校正后总能量

-260.6955

原始总能量

-260.6955

电子结构

间接带隙

5.1329

直接带隙

5.1545

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D10_97_spg15

分解产物

H4C H3N Ga GaN

计算时间

2025-05-26 11:54:39

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: agm091249952).

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 agm091249952
data_agm091249952
_cell_length_a     9.25483
_cell_length_b     9.25483
_cell_length_c     10.64085
_cell_angle_alpha  79.03621
_cell_angle_beta   100.96379
_cell_angle_gamma  138.74353
_cell_volume       588.47040
_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 0.12129 0.75066 0.07006 1.00000
  Ga2 Ga 0.75066 0.12129 0.42994 1.00000
  Ga3 Ga 0.87871 0.24934 0.92994 1.00000
  Ga4 Ga 0.24934 0.87871 0.57006 1.00000
  H1 H 0.13223 0.67750 0.21433 1.00000
  H2 H 0.67750 0.13223 0.28567 1.00000
  H3 H 0.86777 0.32250 0.78567 1.00000
  H4 H 0.32250 0.86777 0.71433 1.00000
  H5 H 0.92314 0.71260 0.02095 1.00000
  H6 H 0.71260 0.92314 0.47905 1.00000
  H7 H 0.07686 0.28740 0.97905 1.00000
  H8 H 0.28740 0.07686 0.52095 1.00000
  H9 H 0.20412 0.72303 0.96926 1.00000
  H10 H 0.72303 0.20412 0.53074 1.00000
  H11 H 0.79588 0.27697 0.03074 1.00000
  H12 H 0.27697 0.79588 0.46926 1.00000
  H13 H 0.52274 0.14052 0.09227 1.00000
  H14 H 0.14052 0.52274 0.40773 1.00000
  H15 H 0.47726 0.85948 0.90773 1.00000
  H16 H 0.85948 0.47726 0.59227 1.00000
  H17 H 0.54186 0.38084 0.94043 1.00000
  H18 H 0.38084 0.54186 0.55957 1.00000
  H19 H 0.45814 0.61916 0.05957 1.00000
  H20 H 0.61916 0.45814 0.44043 1.00000
  H21 H 0.40840 0.13887 0.87078 1.00000
  H22 H 0.13887 0.40840 0.62922 1.00000
  H23 H 0.59160 0.86113 0.12922 1.00000
  H24 H 0.86113 0.59160 0.37078 1.00000
  H25 H 0.24786 0.15839 0.91710 1.00000
  H26 H 0.15839 0.24786 0.58290 1.00000
  H27 H 0.75214 0.84161 0.08290 1.00000
  H28 H 0.84161 0.75214 0.41710 1.00000
  H29 H 0.21188 0.12585 0.14937 1.00000
  H30 H 0.12585 0.21188 0.35063 1.00000
  H31 H 0.78812 0.87415 0.85063 1.00000
  H32 H 0.87415 0.78812 0.64937 1.00000
  H33 H 0.36208 0.10094 0.26438 1.00000
  H34 H 0.10094 0.36208 0.23562 1.00000
  H35 H 0.63792 0.89906 0.73562 1.00000
  H36 H 0.89906 0.63792 0.76438 1.00000
  H37 H 0.50453 0.35536 0.17066 1.00000
  H38 H 0.35536 0.50453 0.32934 1.00000
  H39 H 0.49547 0.64464 0.82934 1.00000
  H40 H 0.64464 0.49547 0.67066 1.00000
  C1 C 0.39664 0.20100 0.94177 1.00000
  C2 C 0.20100 0.39664 0.55823 1.00000
  C3 C 0.60336 0.79900 0.05823 1.00000
  C4 C 0.79900 0.60336 0.44177 1.00000
  C5 C 0.36466 0.17509 0.17004 1.00000
  C6 C 0.17509 0.36466 0.32996 1.00000
  C7 C 0.63534 0.82491 0.82996 1.00000
  C8 C 0.82491 0.63534 0.67004 1.00000
  N1 N 0.38087 0.09692 0.07047 1.00000
  N2 N 0.09692 0.38087 0.42953 1.00000
  N3 N 0.61913 0.90308 0.92953 1.00000
  N4 N 0.90308 0.61913 0.57047 1.00000

获取直接链接