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SrMn2As2H2O9

Alexandria ALEX

Alex-ID: agm006289808 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
SrMn2As2H2O9
Alex-ID
agm006289808
元素数
5
位点数
16
空间群
C2 (#5)
晶系
monoclinic
体积
211.34
ų
晶胞参数 a
5.5039
Å
晶胞参数 b
5.5039
Å
晶胞参数 c
8.3951
Å
α 角
89.45
°
β 角
90.55
°
γ 角
123.79
°

组成

元素组成（原子分数）
组成信息
化学式
SrMn2As2H2O9
Sr
1.00 · 6.3%
Mn
2.00 · 12.5%
As
2.00 · 12.5%
H
2.00 · 12.5%
O
9.00 · 56.3%

能量与稳定性

凸包上方能量
0.0253
eV/atom
形成能
-2.0436
eV/atom
校正后总能量
-113.1293
eV
原始总能量
-103.4470
eV

电子结构

间接带隙
1.9225
eV
直接带隙
1.9771
eV
费米能级态密度
0.0000
总磁矩
10.0000
μB

其他信息

原型 ID

AB2C2D2E9_3_spg5

分解产物

Sr2MnAs2(H2O5)2 Sr19Mn2(AsO4)14 Sr(AsO3)2 Mn2AsHO5

计算时间

2025-03-29 06:52:08

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: agm006289808).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006289808
data_agm006289808
_cell_length_a     5.50388
_cell_length_b     5.50388
_cell_length_c     8.39506
_cell_angle_alpha  89.45004
_cell_angle_beta   90.54996
_cell_angle_gamma  123.78924
_cell_volume       211.34064
_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
  Sr1 Sr 0.78690 0.78690 0.00000 1.00000
  Mn1 Mn 0.49504 0.16491 0.66270 1.00000
  Mn2 Mn 0.16491 0.49504 0.33730 1.00000
  As1 As 0.11323 0.43246 0.74764 1.00000
  As2 As 0.43246 0.11323 0.25236 1.00000
  H1 H 0.75124 0.63747 0.43023 1.00000
  H2 H 0.63747 0.75124 0.56977 1.00000
  O1 O 0.58565 0.58565 0.50000 1.00000
  O2 O 0.32495 0.95379 0.43960 1.00000
  O3 O 0.95379 0.32495 0.56040 1.00000
  O4 O 0.18396 0.17813 0.81171 1.00000
  O5 O 0.17813 0.18396 0.18829 1.00000
  O6 O 0.83628 0.41415 0.85244 1.00000
  O7 O 0.41415 0.83628 0.14756 1.00000
  O8 O 0.44063 0.76959 0.76011 1.00000
  O9 O 0.76959 0.44063 0.23989 1.00000
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