Mn3Rh(SO4)6

Alexandria ALEX

Alex-ID: agm020922650 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Mn3Rh(SO4)6

Alex-ID

agm020922650

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

551.18

Å³

晶胞参数 a

8.1770

晶胞参数 b

8.3036

晶胞参数 c

10.1546

α 角

111.31

β 角

95.32

γ 角

115.91

组成

元素组成（原子分数）

组成信息

化学式

Mn3Rh(SO4)6

3.00 · 8.8%

1.00 · 2.9%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.3110

eV/atom

形成能

-1.6058

eV/atom

校正后总能量

-233.2187

原始总能量

-207.3404

电子结构

间接带隙

0.1380

直接带隙

0.1391

费米能级态密度

6.3616

总磁矩

13.9189

μB

其他信息

原型 ID

AB3C6D24_11_spg1

分解产物

Mn2(SO4)3 MnRh3(SO4)6

计算时间

2024-11-13 09:06:58.995865

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: agm020922650).

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 agm020922650
data_agm020922650
_cell_length_a     8.17703
_cell_length_b     8.30357
_cell_length_c     10.15455
_cell_angle_alpha  111.30651
_cell_angle_beta   95.31967
_cell_angle_gamma  115.90578
_cell_volume       551.18007
_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
  Mn1 Mn 0.36859 0.55967 0.17907 1.00000
  Mn2 Mn 0.59677 0.49030 0.82450 1.00000
  Mn3 Mn 0.84575 0.00536 0.47633 1.00000
  Rh1 Rh 0.15557 0.81685 0.46463 1.00000
  S1 S 0.44602 0.98427 0.33404 1.00000
  S2 S 0.21485 0.48994 0.74715 1.00000
  S3 S 0.97536 0.89847 0.81929 1.00000
  S4 S 0.03932 0.23992 0.25423 1.00000
  S5 S 0.77041 0.61012 0.17600 1.00000
  S6 S 0.57618 0.04710 0.72041 1.00000
  O1 O 0.12986 0.87533 0.87170 1.00000
  O2 O 0.39330 0.73870 0.08378 1.00000
  O3 O 0.36076 0.09681 0.41094 1.00000
  O4 O 0.65166 0.08212 0.37318 1.00000
  O5 O 0.37221 0.49334 0.68384 1.00000
  O6 O 0.01894 0.91904 0.56119 1.00000
  O7 O 0.27330 0.33627 0.98424 1.00000
  O8 O 0.36444 0.78959 0.35189 1.00000
  O9 O 0.02491 0.31609 0.65341 1.00000
  O10 O 0.78302 0.72439 0.77364 1.00000
  O11 O 0.32718 0.38688 0.87670 1.00000
  O12 O 0.07437 0.56072 0.45998 1.00000
  O13 O 0.95276 0.39871 0.31765 1.00000
  O14 O 0.67794 0.70730 0.28046 1.00000
  O15 O 0.24248 0.37325 0.27287 1.00000
  O16 O 0.98159 0.72846 0.25646 1.00000
  O17 O 0.62258 0.24638 0.72021 1.00000
  O18 O 0.75714 0.65441 0.04698 1.00000
  O19 O 0.02473 0.14653 0.35222 1.00000
  O20 O 0.67564 0.39884 0.13502 1.00000
  O21 O 0.35543 0.90178 0.65132 1.00000
  O22 O 0.67652 0.96441 0.62172 1.00000
  O23 O 0.35477 0.90050 0.16032 1.00000
  O24 O 0.91563 0.11815 0.10458 1.00000

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