RbBaB(AsO4)2

Alexandria ALEX

Alex-ID: agm010918933 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

RbBaB(AsO4)2

Alex-ID

agm010918933

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

433.07

Å³

晶胞参数 a

7.5863

晶胞参数 b

7.5863

晶胞参数 c

9.0989

α 角

66.58

β 角

66.58

γ 角

90.03

组成

元素组成（原子分数）

组成信息

化学式

RbBaB(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3773

eV/atom

校正后总能量

-178.8744

原始总能量

-167.6377

电子结构

间接带隙

3.9004

直接带隙

3.9337

费米能级态密度

0.0000

总磁矩

0.1134

μB

其他信息

原型 ID

ABCD2E8_10_spg9

分解产物

RbBaB(AsO4)2

计算时间

2024-09-25 16:19:09.559090

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: agm010918933).

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 agm010918933
data_agm010918933
_cell_length_a     7.58630
_cell_length_b     7.58630
_cell_length_c     9.09888
_cell_angle_alpha  66.58213
_cell_angle_beta   66.58213
_cell_angle_gamma  90.02975
_cell_volume       433.06564
_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
  Rb1 Rb 0.62528 0.76368 0.74520 1.00000
  Rb2 Rb 0.76368 0.62528 0.24520 1.00000
  Ba1 Ba 0.12000 0.49158 0.74896 1.00000
  Ba2 Ba 0.49158 0.12000 0.24896 1.00000
  B1 B 0.98847 0.25885 0.50231 1.00000
  B2 B 0.25885 0.98847 0.00231 1.00000
  As1 As 0.61725 0.26977 0.75699 1.00000
  As2 As 0.12963 0.98238 0.74250 1.00000
  As3 As 0.26977 0.61725 0.25699 1.00000
  As4 As 0.98238 0.12963 0.24250 1.00000
  O1 O 0.49308 0.43647 0.67532 1.00000
  O2 O 0.72957 0.33452 0.86167 1.00000
  O3 O 0.33988 0.93639 0.61468 1.00000
  O4 O 0.94291 0.79288 0.84051 1.00000
  O5 O 0.33452 0.72957 0.36167 1.00000
  O6 O 0.93639 0.33988 0.11468 1.00000
  O7 O 0.79288 0.94291 0.34051 1.00000
  O8 O 0.43647 0.49308 0.17532 1.00000
  O9 O 0.77374 0.20134 0.59304 1.00000
  O10 O 0.47443 0.03321 0.90383 1.00000
  O11 O 0.08676 0.21321 0.62165 1.00000
  O12 O 0.15054 0.06419 0.89334 1.00000
  O13 O 0.03321 0.47443 0.40383 1.00000
  O14 O 0.21321 0.08676 0.12165 1.00000
  O15 O 0.06419 0.15054 0.39334 1.00000
  O16 O 0.20134 0.77374 0.09304 1.00000

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