BaCeAl3O7

Alexandria ALEX

Alex-ID: agm022258174 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

BaCeAl3O7

Alex-ID

agm022258174

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

347.17

Å³

晶胞参数 a

5.3466

晶胞参数 b

8.0325

晶胞参数 c

8.0839

α 角

90.00

β 角

90.41

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

BaCeAl3O7

2.00 · 8.3%

6.00 · 25.0%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0125

eV/atom

形成能

-3.5038

eV/atom

校正后总能量

-191.6919

原始总能量

-181.8599

电子结构

间接带隙

0.0694

直接带隙

0.0713

费米能级态密度

13.0876

总磁矩

2.0002

μB

其他信息

原型 ID

ABC3D7_40_spg4

分解产物

Ce7O12 BaAl4O7 CeAl3 BaAl2O4

计算时间

2024-12-23 04:46:00

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: agm022258174).

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 agm022258174
data_agm022258174
_cell_length_a     5.34662
_cell_length_b     8.03252
_cell_length_c     8.08387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.41136
_cell_angle_gamma  90.00000
_cell_volume       347.16746
_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 0.00503 0.82763 0.08957 1.00000
  Ba2 Ba 0.99497 0.32763 0.91043 1.00000
  Ce1 Ce 0.00747 0.16633 0.40892 1.00000
  Ce2 Ce 0.99253 0.66633 0.59108 1.00000
  Al1 Al 0.46945 0.64323 0.87484 1.00000
  Al2 Al 0.53055 0.14323 0.12516 1.00000
  Al3 Al 0.46193 0.35962 0.59258 1.00000
  Al4 Al 0.53807 0.85962 0.40742 1.00000
  Al5 Al 0.50681 0.50096 0.25327 1.00000
  Al6 Al 0.49319 0.00096 0.74673 1.00000
  O1 O 0.79513 0.64100 0.85218 1.00000
  O2 O 0.20487 0.14100 0.14782 1.00000
  O3 O 0.79003 0.35645 0.58266 1.00000
  O4 O 0.20997 0.85645 0.41734 1.00000
  O5 O 0.66915 0.00308 0.26733 1.00000
  O6 O 0.33085 0.50308 0.73267 1.00000
  O7 O 0.36029 0.58764 0.07505 1.00000
  O8 O 0.63971 0.08764 0.92495 1.00000
  O9 O 0.29819 0.41876 0.40639 1.00000
  O10 O 0.70181 0.91876 0.59361 1.00000
  O11 O 0.68005 0.66416 0.35501 1.00000
  O12 O 0.31995 0.16416 0.64499 1.00000
  O13 O 0.69141 0.33008 0.18513 1.00000
  O14 O 0.30859 0.83008 0.81487 1.00000

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