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SrMnZnP2H3O10

Alexandria ALEX

Alex-ID: agm006337231 · 空间群: P1 (#1)

基础信息

化学式
SrMnZnP2H3O10
Alex-ID
agm006337231
元素数
6
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
188.30
ų
晶胞参数 a
5.4786
Å
晶胞参数 b
5.4834
Å
晶胞参数 c
7.3475
Å
α 角
97.24
°
β 角
110.57
°
γ 角
108.84
°

组成

元素组成(原子分数)
组成信息
化学式
SrMnZnP2H3O10
Sr
1.00 · 5.6%
Mn
1.00 · 5.6%
Zn
1.00 · 5.6%
P
2.00 · 11.1%
H
3.00 · 16.7%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0112
eV/atom
形成能
-2.3656
eV/atom
校正后总能量
-124.8386
eV
原始总能量
-116.1348
eV

电子结构

间接带隙
1.4915
eV
直接带隙
1.5792
eV
费米能级态密度
-0.0001
总磁矩
3.9637
μB

其他信息

原型 ID

ABCD2E3F10_3_spg1

分解产物

MnPH2O5 SrPHO4 SrZn2(PO4)2 Mn2O3 H2O

计算时间

2025-02-26 14:54:14

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: agm006337231).

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 agm006337231
data_agm006337231
_cell_length_a     5.47862
_cell_length_b     5.48339
_cell_length_c     7.34749
_cell_angle_alpha  97.24374
_cell_angle_beta   110.56748
_cell_angle_gamma  108.84391
_cell_volume       188.29915
_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 0.99849 0.99905 0.99973 1.00000
  Mn1 Mn 0.50046 0.49374 0.50098 1.00000
  Zn1 Zn 0.01156 0.99869 0.50371 1.00000
  P1 P 0.79818 0.41254 0.20545 1.00000
  P2 P 0.20359 0.58397 0.79464 1.00000
  H1 H 0.46101 0.78500 0.25088 1.00000
  H2 H 0.53940 0.21064 0.73767 1.00000
  H3 H 0.50431 0.97208 0.47889 1.00000
  O1 O 0.93335 0.72136 0.25261 1.00000
  O2 O 0.53772 0.32651 0.26608 1.00000
  O3 O 0.06706 0.27590 0.74791 1.00000
  O4 O 0.46251 0.66944 0.73255 1.00000
  O5 O 0.02366 0.30601 0.32772 1.00000
  O6 O 0.97862 0.69250 0.67336 1.00000
  O7 O 0.69261 0.27505 0.98277 1.00000
  O8 O 0.31009 0.72315 0.01773 1.00000
  O9 O 0.55799 0.82908 0.40610 1.00000
  O10 O 0.44339 0.16528 0.58521 1.00000
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