Ca3DySc2(RhO6)2

Alexandria ALEX

Alex-ID: agm010882012 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca3DySc2(RhO6)2

Alex-ID

agm010882012

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

243.09

Å³

晶胞参数 a

5.4599

晶胞参数 b

5.6815

晶胞参数 c

7.8369

α 角

90.13

β 角

90.42

γ 角

90.10

组成

元素组成（原子分数）

组成信息

化学式

Ca3DySc2(RhO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0089

eV/atom

形成能

-2.8899

eV/atom

校正后总能量

-155.2726

原始总能量

-146.8451

电子结构

间接带隙

0.0000

直接带隙

0.0238

费米能级态密度

8.9916

总磁矩

3.0918

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Ca2ScRhO6 Dy3ScO6 CaRhO3 Sc2O3

计算时间

2024-04-07 22:18:46

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: agm010882012).

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 agm010882012
data_agm010882012
_cell_length_a     5.45988
_cell_length_b     5.68149
_cell_length_c     7.83689
_cell_angle_alpha  90.13130
_cell_angle_beta   90.42179
_cell_angle_gamma  90.09790
_cell_volume       243.09472
_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
  Ca1 Ca 0.48307 0.44202 0.24943 1.00000
  Ca2 Ca 0.01428 0.94483 0.24925 1.00000
  Ca3 Ca 0.51462 0.55823 0.75132 1.00000
  Dy1 Dy 0.98266 0.06751 0.74925 1.00000
  Sc1 Sc 0.99979 0.50471 0.49681 1.00000
  Sc2 Sc 0.49953 0.99824 0.00300 1.00000
  Rh1 Rh 0.00222 0.50131 0.99917 1.00000
  Rh2 Rh 0.49748 0.99942 0.50117 1.00000
  O1 O 0.69917 0.28561 0.56073 1.00000
  O2 O 0.81578 0.80023 0.94123 1.00000
  O3 O 0.29846 0.69467 0.05037 1.00000
  O4 O 0.19866 0.19405 0.45620 1.00000
  O5 O 0.30999 0.70728 0.44716 1.00000
  O6 O 0.18904 0.20474 0.04633 1.00000
  O7 O 0.71298 0.29435 0.94054 1.00000
  O8 O 0.80085 0.80918 0.55804 1.00000
  O9 O 0.59597 0.03418 0.25801 1.00000
  O10 O 0.90010 0.53378 0.24214 1.00000
  O11 O 0.38468 0.96531 0.74557 1.00000
  O12 O 0.10066 0.46035 0.75428 1.00000

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