Ba4CrGa3SiBO14

Alexandria ALEX

Alex-ID: agm010374435 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba4CrGa3SiBO14

Alex-ID

agm010374435

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

372.83

Å³

晶胞参数 a

5.5959

晶胞参数 b

8.1638

晶胞参数 c

8.1614

α 角

89.58

β 角

89.86

γ 角

89.95

组成

元素组成（原子分数）

组成信息

化学式

Ba4CrGa3SiBO14

4.00 · 16.7%

1.00 · 4.2%

3.00 · 12.5%

1.00 · 4.2%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0448

eV/atom

形成能

-2.8169

eV/atom

校正后总能量

-175.5227

原始总能量

-163.6776

电子结构

间接带隙

2.1310

直接带隙

2.1531

费米能级态密度

0.0000

总磁矩

1.9915

μB

其他信息

原型 ID

ABCD3E4F14_0_spg1

分解产物

BaCr9Ga3O19 Ba(GaO2)2 BaCr2O4 Ba2B2O5 Ba2Ga2SiO7 BaCrO4

计算时间

2024-05-26 22:50:37.876594

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: agm010374435).

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 agm010374435
data_agm010374435
_cell_length_a     5.59586
_cell_length_b     8.16384
_cell_length_c     8.16139
_cell_angle_alpha  89.57621
_cell_angle_beta   89.86024
_cell_angle_gamma  89.94616
_cell_volume       372.83111
_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 0.50039 0.15253 0.33208 1.00000
  Ba2 Ba 0.50308 0.67404 0.16714 1.00000
  Ba3 Ba 0.48699 0.82957 0.65411 1.00000
  Ba4 Ba 0.51415 0.34389 0.83743 1.00000
  Cr1 Cr 0.96524 0.13407 0.63487 1.00000
  Ga1 Ga 0.00030 0.51378 0.49089 1.00000
  Ga2 Ga 0.00153 0.99436 0.01859 1.00000
  Ga3 Ga 0.02629 0.64385 0.85842 1.00000
  Si1 Si 0.04116 0.36030 0.14104 1.00000
  B1 B 0.96361 0.85755 0.35753 1.00000
  O1 O 0.85925 0.98280 0.49231 1.00000
  O2 O 0.15661 0.49087 0.00799 1.00000
  O3 O 0.17095 0.41251 0.31776 1.00000
  O4 O 0.83111 0.91732 0.20078 1.00000
  O5 O 0.18902 0.57153 0.66793 1.00000
  O6 O 0.82525 0.07996 0.83442 1.00000
  O7 O 0.81800 0.32885 0.56968 1.00000
  O8 O 0.19183 0.83347 0.92612 1.00000
  O9 O 0.83749 0.69659 0.40867 1.00000
  O10 O 0.17031 0.18280 0.08860 1.00000
  O11 O 0.75278 0.35718 0.14425 1.00000
  O12 O 0.21387 0.85751 0.35176 1.00000
  O13 O 0.70504 0.64238 0.86107 1.00000
  O14 O 0.27577 0.14228 0.63657 1.00000

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