RbMo2AsO8

Alexandria ALEX

Alex-ID: agm078661978 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbMo2AsO8

Alex-ID

agm078661978

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

462.97

Å³

晶胞参数 a

6.4289

晶胞参数 b

8.1309

晶胞参数 c

8.9819

α 角

97.57

β 角

84.70

γ 角

93.22

组成

元素组成（原子分数）

组成信息

化学式

RbMo2AsO8

2.00 · 8.3%

4.00 · 16.7%

2.00 · 8.3%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0459

eV/atom

形成能

-2.0055

eV/atom

校正后总能量

-182.0230

原始总能量

-156.6624

电子结构

间接带隙

3.2063

直接带隙

3.2063

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_2298_spg2

分解产物

Rb2Mo2As2O11 MoO3 MoO2

计算时间

2025-01-12 23:33:40

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: agm078661978).

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

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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 agm078661978
data_agm078661978
_cell_length_a     6.42892
_cell_length_b     8.13087
_cell_length_c     8.98189
_cell_angle_alpha  97.56875
_cell_angle_beta   84.70098
_cell_angle_gamma  93.21622
_cell_volume       462.96824
_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 0.79603 0.46936 0.71600 1.00000
  Rb2 Rb 0.20397 0.53064 0.28400 1.00000
  Mo1 Mo 0.67253 0.12380 0.38988 1.00000
  Mo2 Mo 0.76693 0.79082 0.14497 1.00000
  Mo3 Mo 0.23307 0.20918 0.85503 1.00000
  Mo4 Mo 0.32747 0.87620 0.61012 1.00000
  As1 As 0.66878 0.92329 0.81784 1.00000
  As2 As 0.33122 0.07671 0.18216 1.00000
  O1 O 0.14590 0.70982 0.61791 1.00000
  O2 O 0.35081 0.38284 0.78421 1.00000
  O3 O 0.97477 0.25644 0.91298 1.00000
  O4 O 0.58467 0.77962 0.65861 1.00000
  O5 O 0.64919 0.61716 0.21579 1.00000
  O6 O 0.85410 0.29018 0.38209 1.00000
  O7 O 0.41533 0.22038 0.34139 1.00000
  O8 O 0.02523 0.74356 0.08702 1.00000
  O9 O 0.16073 0.06559 0.66895 1.00000
  O10 O 0.39041 0.98036 0.84169 1.00000
  O11 O 0.60959 0.01964 0.15831 1.00000
  O12 O 0.83927 0.93441 0.33105 1.00000
  O13 O 0.38669 0.88268 0.41352 1.00000
  O14 O 0.34062 0.23421 0.05453 1.00000
  O15 O 0.65938 0.76579 0.94547 1.00000
  O16 O 0.61331 0.11732 0.58648 1.00000

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