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GaH14SNO14

Alexandria ALEX

Alex-ID: agm006328751 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
GaH14SNO14
Alex-ID
agm006328751
元素数
5
位点数
62
空间群
P-1 (#2)
晶系
triclinic
体积
580.45
ų
晶胞参数 a
6.1661
Å
晶胞参数 b
7.8315
Å
晶胞参数 c
12.4112
Å
α 角
91.06
°
β 角
101.80
°
γ 角
97.89
°

组成

元素组成（原子分数）
组成信息
化学式
GaH14SNO14
Ga
2.00 · 3.2%
H
28.00 · 45.2%
S
2.00 · 3.2%
N
2.00 · 3.2%
O
28.00 · 45.2%

能量与稳定性

凸包上方能量
0.0016
eV/atom
形成能
-1.4839
eV/atom
校正后总能量
-351.7651
eV
原始总能量
-330.7741
eV

电子结构

间接带隙
3.6827
eV
直接带隙
3.7039
eV
费米能级态密度
0.0000
总磁矩
0.3568
μB

其他信息

原型 ID

ABCD14E14_0_spg2

分解产物

H3NO4 GaH11SO10

计算时间

2025-01-18 07:21:04

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: agm006328751).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006328751
data_agm006328751
_cell_length_a     6.16608
_cell_length_b     7.83151
_cell_length_c     12.41124
_cell_angle_alpha  91.06061
_cell_angle_beta   101.79601
_cell_angle_gamma  97.89043
_cell_volume       580.45311
_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 0.58800 0.25300 0.20999 1.00000
  Ga2 Ga 0.41200 0.74700 0.79001 1.00000
  H1 H 0.32998 0.19562 0.01313 1.00000
  H2 H 0.67002 0.80438 0.98687 1.00000
  H3 H 0.60403 0.56572 0.13198 1.00000
  H4 H 0.39597 0.43428 0.86802 1.00000
  H5 H 0.33935 0.01033 0.07136 1.00000
  H6 H 0.66065 0.98967 0.92864 1.00000
  H7 H 0.30241 0.24008 0.34490 1.00000
  H8 H 0.69759 0.75992 0.65510 1.00000
  H9 H 0.84474 0.27249 0.06422 1.00000
  H10 H 0.15526 0.72751 0.93578 1.00000
  H11 H 0.77803 0.32715 0.42495 1.00000
  H12 H 0.22197 0.67285 0.57505 1.00000
  H13 H 0.67699 0.99054 0.33434 1.00000
  H14 H 0.32301 0.00946 0.66566 1.00000
  H15 H 0.21701 0.08400 0.24786 1.00000
  H16 H 0.78299 0.91600 0.75214 1.00000
  H17 H 0.81744 0.98464 0.23823 1.00000
  H18 H 0.18256 0.01536 0.76177 1.00000
  H19 H 0.79519 0.14038 0.56232 1.00000
  H20 H 0.20481 0.85962 0.43768 1.00000
  H21 H 0.71208 0.49576 0.35926 1.00000
  H22 H 0.28792 0.50424 0.64074 1.00000
  H23 H 0.95695 0.41728 0.16633 1.00000
  H24 H 0.04305 0.58272 0.83367 1.00000
  H25 H 0.83530 0.32514 0.62057 1.00000
  H26 H 0.16470 0.67486 0.37943 1.00000
  H27 H 0.36812 0.53037 0.17567 1.00000
  H28 H 0.63188 0.46963 0.82433 1.00000
  S1 S 0.03708 0.75665 0.14285 1.00000
  S2 S 0.96292 0.24335 0.85715 1.00000
  N1 N 0.31267 0.24126 0.54300 1.00000
  N2 N 0.68733 0.75874 0.45700 1.00000
  O1 O 0.75444 0.37758 0.34954 1.00000
  O2 O 0.24556 0.62242 0.65046 1.00000
  O3 O 0.48970 0.47579 0.15300 1.00000
  O4 O 0.51030 0.52421 0.84700 1.00000
  O5 O 0.68678 0.03086 0.25941 1.00000
  O6 O 0.31322 0.96914 0.74059 1.00000
  O7 O 0.31501 0.19824 0.26962 1.00000
  O8 O 0.68499 0.80176 0.73038 1.00000
  O9 O 0.42181 0.12963 0.07031 1.00000
  O10 O 0.57819 0.87037 0.92969 1.00000
  O11 O 0.85439 0.30571 0.14394 1.00000
  O12 O 0.14561 0.69429 0.85606 1.00000
  O13 O 0.04554 0.90472 0.22266 1.00000
  O14 O 0.95446 0.09528 0.77734 1.00000
  O15 O 0.80031 0.69872 0.08491 1.00000
  O16 O 0.19969 0.30128 0.91509 1.00000
  O17 O 0.12497 0.60873 0.20463 1.00000
  O18 O 0.87503 0.39127 0.79537 1.00000
  O19 O 0.17694 0.81351 0.06160 1.00000
  O20 O 0.82306 0.18649 0.93840 1.00000
  O21 O 0.30282 0.07854 0.53312 1.00000
  O22 O 0.69718 0.92146 0.46688 1.00000
  O23 O 0.35297 0.31209 0.63848 1.00000
  O24 O 0.64703 0.68791 0.36152 1.00000
  O25 O 0.28340 0.33102 0.45951 1.00000
  O26 O 0.71660 0.66898 0.54049 1.00000
  O27 O 0.82228 0.26336 0.54968 1.00000
  O28 O 0.17772 0.73664 0.45032 1.00000
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