Ca2Y2Mn(RhO4)3

Alexandria ALEX

Alex-ID: agm010735510 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca2Y2Mn(RhO4)3

Alex-ID

agm010735510

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

233.04

Å³

晶胞参数 a

5.3367

晶胞参数 b

5.6750

晶胞参数 c

7.6949

α 角

90.12

β 角

90.30

γ 角

89.91

组成

元素组成（原子分数）

组成信息

化学式

Ca2Y2Mn(RhO4)3

2.00 · 10.0%

1.00 · 5.0%

3.00 · 15.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0189

eV/atom

形成能

-2.4324

eV/atom

校正后总能量

-156.3010

原始总能量

-146.1926

电子结构

间接带隙

0.0000

直接带隙

0.0246

费米能级态密度

9.2051

总磁矩

3.6863

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

CaRhO3 Y2Rh2O7 YMnO3 Ca(RhO2)2 Y2O3

计算时间

2024-04-22 21:38:23.733488

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: agm010735510).

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 agm010735510
data_agm010735510
_cell_length_a     5.33674
_cell_length_b     5.67503
_cell_length_c     7.69489
_cell_angle_alpha  90.11962
_cell_angle_beta   90.29968
_cell_angle_gamma  89.90938
_cell_volume       233.04472
_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 0.48528 0.43236 0.75245 1.00000
  Ca2 Ca 0.97735 0.06815 0.24803 1.00000
  Y1 Y 0.02946 0.92627 0.75297 1.00000
  Y2 Y 0.52096 0.57395 0.24683 1.00000
  Mn1 Mn 0.00042 0.49562 0.99979 1.00000
  Rh1 Rh 0.49961 0.00315 0.50003 1.00000
  Rh2 Rh 0.99944 0.49724 0.49985 1.00000
  Rh3 Rh 0.50115 0.00300 0.00021 1.00000
  O1 O 0.89763 0.54375 0.75487 1.00000
  O2 O 0.62583 0.03963 0.75020 1.00000
  O3 O 0.11546 0.46308 0.24439 1.00000
  O4 O 0.38557 0.95396 0.25010 1.00000
  O5 O 0.69262 0.31065 0.05497 1.00000
  O6 O 0.80599 0.79950 0.43877 1.00000
  O7 O 0.30817 0.70034 0.56205 1.00000
  O8 O 0.18394 0.20076 0.94359 1.00000
  O9 O 0.29999 0.69886 0.94663 1.00000
  O10 O 0.18311 0.19091 0.55820 1.00000
  O11 O 0.68144 0.30947 0.44031 1.00000
  O12 O 0.80660 0.78936 0.05573 1.00000

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