Rb2ScAsCO7

Alexandria ALEX

Alex-ID: agm010899583 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Rb2ScAsCO7

Alex-ID

agm010899583

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

444.01

Å³

晶胞参数 a

7.2021

晶胞参数 b

5.9722

晶胞参数 c

10.3293

α 角

87.95

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb2ScAsCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0081

eV/atom

形成能

-2.4236

eV/atom

校正后总能量

-171.8624

原始总能量

-162.0304

电子结构

间接带隙

3.7337

直接带隙

3.7704

费米能级态密度

0.0000

总磁矩

0.0745

μB

其他信息

原型 ID

ABCD2E7_102_spg11

分解产物

Rb3Sc(AsO4)2 RbSc(CO3)2

计算时间

2024-04-21 12:58:34.803503

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: agm010899583).

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 agm010899583
data_agm010899583
_cell_length_a     7.20209
_cell_length_b     5.97224
_cell_length_c     10.32928
_cell_angle_alpha  87.95090
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.00556
_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 0.01843 0.75356 0.21684 1.00000
  Rb2 Rb 0.48157 0.75356 0.21684 1.00000
  Rb3 Rb 0.98157 0.24644 0.78316 1.00000
  Rb4 Rb 0.51843 0.24644 0.78316 1.00000
  Sc1 Sc 0.75000 0.28652 0.36786 1.00000
  Sc2 Sc 0.25000 0.71348 0.63214 1.00000
  As1 As 0.25000 0.22695 0.43782 1.00000
  As2 As 0.75000 0.77305 0.56218 1.00000
  C1 C 0.75000 0.23924 0.11778 1.00000
  C2 C 0.25000 0.76076 0.88222 1.00000
  O1 O 0.25000 0.79180 0.00186 1.00000
  O2 O 0.75000 0.43747 0.16946 1.00000
  O3 O 0.75000 0.07178 0.20593 1.00000
  O4 O 0.44709 0.28836 0.35007 1.00000
  O5 O 0.05291 0.28836 0.35007 1.00000
  O6 O 0.75000 0.61920 0.42369 1.00000
  O7 O 0.25000 0.94221 0.47851 1.00000
  O8 O 0.75000 0.05779 0.52149 1.00000
  O9 O 0.25000 0.38080 0.57631 1.00000
  O10 O 0.94709 0.71164 0.64993 1.00000
  O11 O 0.55291 0.71164 0.64993 1.00000
  O12 O 0.25000 0.92822 0.79407 1.00000
  O13 O 0.25000 0.56253 0.83054 1.00000
  O14 O 0.75000 0.20820 0.99814 1.00000

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