SrMgMnP2H3O10

Alexandria ALEX

Alex-ID: agm006336587 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SrMgMnP2H3O10

Alex-ID

agm006336587

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

186.77

Å³

晶胞参数 a

5.4378

晶胞参数 b

5.4783

晶胞参数 c

7.4425

α 角

67.16

β 角

69.49

γ 角

71.07

组成

元素组成（原子分数）

组成信息

化学式

SrMgMnP2H3O10

1.00 · 5.6%

2.00 · 11.1%

3.00 · 16.7%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5401

eV/atom

校正后总能量

-128.2963

原始总能量

-119.5925

电子结构

间接带隙

1.5870

直接带隙

1.6626

费米能级态密度

0.0000

总磁矩

3.9815

μB

其他信息

原型 ID

ABCD2E3F10_3_spg1

分解产物

SrMgMnP2H3O10

计算时间

2024-12-10 21:30:15

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: agm006336587).

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 agm006336587
data_agm006336587
_cell_length_a     5.43785
_cell_length_b     5.47831
_cell_length_c     7.44245
_cell_angle_alpha  67.16146
_cell_angle_beta   69.49444
_cell_angle_gamma  71.06888
_cell_volume       186.76648
_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 0.99897 0.00067 0.00046 1.00000
  Mg1 Mg 0.00006 0.49395 0.49817 1.00000
  Mn1 Mn 0.49355 0.00010 0.49834 1.00000
  P1 P 0.41087 0.40848 0.79279 1.00000
  P2 P 0.58586 0.58952 0.20677 1.00000
  H1 H 0.78684 0.79023 0.74893 1.00000
  H2 H 0.20717 0.19811 0.26282 1.00000
  H3 H 0.97207 0.97506 0.52170 1.00000
  O1 O 0.32494 0.73047 0.73349 1.00000
  O2 O 0.72042 0.32032 0.74202 1.00000
  O3 O 0.67135 0.26751 0.26754 1.00000
  O4 O 0.27690 0.67888 0.25689 1.00000
  O5 O 0.29558 0.31181 0.67004 1.00000
  O6 O 0.70248 0.68720 0.32837 1.00000
  O7 O 0.27736 0.28937 0.01528 1.00000
  O8 O 0.72093 0.70793 0.98368 1.00000
  O9 O 0.83277 0.84400 0.59412 1.00000
  O10 O 0.16189 0.14640 0.41459 1.00000

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