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SrZnCrP2H3O10

Alexandria ALEX

Alex-ID: agm006337017 · 空间群: P1 (#1)

基础信息

化学式
SrZnCrP2H3O10
Alex-ID
agm006337017
元素数
6
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
186.52
ų
晶胞参数 a
5.3610
Å
晶胞参数 b
5.5319
Å
晶胞参数 c
7.3923
Å
α 角
68.75
°
β 角
69.56
°
γ 角
71.12
°

组成

元素组成(原子分数)
组成信息
化学式
SrZnCrP2H3O10
Sr
1.00 · 5.6%
Zn
1.00 · 5.6%
Cr
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
0.0067
eV/atom
形成能
-2.4183
eV/atom
校正后总能量
-126.2415
eV
原始总能量
-117.2056
eV

电子结构

间接带隙
2.9397
eV
直接带隙
3.0048
eV
费米能级态密度
0.0000
总磁矩
2.9372
μB

其他信息

原型 ID

ABCD2E3F10_3_spg1

分解产物

SrPHO4 CrHO2 SrZn2(PO4)2 CrP(H2O3)2

计算时间

2025-01-22 14:23:48

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: agm006337017).

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 agm006337017
data_agm006337017
_cell_length_a     5.36099
_cell_length_b     5.53188
_cell_length_c     7.39232
_cell_angle_alpha  68.74779
_cell_angle_beta   69.55900
_cell_angle_gamma  71.11864
_cell_volume       186.51938
_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 0.00200 0.99835 0.00016 1.00000
  Zn1 Zn 0.49333 0.99666 0.49489 1.00000
  Cr1 Cr 0.00081 0.49421 0.49994 1.00000
  P1 P 0.40098 0.41955 0.79255 1.00000
  P2 P 0.59761 0.57594 0.20766 1.00000
  H1 H 0.79750 0.78779 0.74782 1.00000
  H2 H 0.18765 0.21003 0.26296 1.00000
  H3 H 0.97550 0.97500 0.52080 1.00000
  O1 O 0.31524 0.72639 0.74542 1.00000
  O2 O 0.72096 0.32557 0.73374 1.00000
  O3 O 0.68457 0.26977 0.25350 1.00000
  O4 O 0.27801 0.67053 0.26820 1.00000
  O5 O 0.28304 0.32228 0.66554 1.00000
  O6 O 0.71676 0.67352 0.33442 1.00000
  O7 O 0.28684 0.27832 0.01196 1.00000
  O8 O 0.71083 0.71973 0.98800 1.00000
  O9 O 0.84887 0.83210 0.59480 1.00000
  O10 O 0.13950 0.16425 0.41363 1.00000
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