Ba2Ga(HO)7

Alexandria ALEX

Alex-ID: agm006708346 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ba2Ga(HO)7

Alex-ID

agm006708346

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

386.86

Å³

晶胞参数 a

6.7034

晶胞参数 b

6.7034

晶胞参数 c

10.4315

α 角

81.60

β 角

98.40

γ 角

123.18

组成

元素组成（原子分数）

组成信息

化学式

Ba2Ga(HO)7

4.00 · 11.8%

2.00 · 5.9%

14.00 · 41.2%

能量与稳定性

凸包上方能量

0.0108

eV/atom

形成能

-1.9594

eV/atom

校正后总能量

-195.1401

原始总能量

-185.3080

电子结构

间接带隙

3.9330

直接带隙

3.9527

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C7D7_0_spg15

分解产物

BaH4O3 Ba2Ga3H3O8 BaH8O5

计算时间

2024-12-03 07:33:35

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: agm006708346).

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 agm006708346
data_agm006708346
_cell_length_a     6.70340
_cell_length_b     6.70340
_cell_length_c     10.43152
_cell_angle_alpha  81.60067
_cell_angle_beta   98.39933
_cell_angle_gamma  123.18362
_cell_volume       386.85627
_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
  Ba1 Ba 0.18609 0.43095 0.86754 1.00000
  Ba2 Ba 0.43095 0.18609 0.63246 1.00000
  Ba3 Ba 0.81391 0.56905 0.13246 1.00000
  Ba4 Ba 0.56905 0.81391 0.36754 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  H1 H 0.40456 0.68654 0.63453 1.00000
  H2 H 0.68654 0.40456 0.86547 1.00000
  H3 H 0.59544 0.31346 0.36547 1.00000
  H4 H 0.31346 0.59544 0.13453 1.00000
  H5 H 0.11188 0.89285 0.38668 1.00000
  H6 H 0.89285 0.11188 0.11332 1.00000
  H7 H 0.88812 0.10715 0.61332 1.00000
  H8 H 0.10715 0.88812 0.88668 1.00000
  H9 H 0.03876 0.30597 0.32236 1.00000
  H10 H 0.30597 0.03876 0.17764 1.00000
  H11 H 0.96124 0.69403 0.67764 1.00000
  H12 H 0.69403 0.96124 0.82236 1.00000
  H13 H 0.84270 0.84270 0.75000 1.00000
  H14 H 0.15730 0.15730 0.25000 1.00000
  O1 O 0.31758 0.53283 0.59618 1.00000
  O2 O 0.53283 0.31758 0.90382 1.00000
  O3 O 0.68242 0.46717 0.40382 1.00000
  O4 O 0.46717 0.68242 0.09618 1.00000
  O5 O 0.19101 0.84665 0.46319 1.00000
  O6 O 0.84665 0.19101 0.03681 1.00000
  O7 O 0.80899 0.15335 0.53681 1.00000
  O8 O 0.15335 0.80899 0.96319 1.00000
  O9 O 0.08928 0.47264 0.32579 1.00000
  O10 O 0.47264 0.08928 0.17421 1.00000
  O11 O 0.91072 0.52736 0.67421 1.00000
  O12 O 0.52736 0.91072 0.82579 1.00000
  O13 O 0.99533 0.99533 0.75000 1.00000
  O14 O 0.00467 0.00467 0.25000 1.00000

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