Sr2Fe3As6HO22

Alexandria ALEX

Alex-ID: agm006299239 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr2Fe3As6HO22

Alex-ID

agm006299239

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

472.66

Å³

晶胞参数 a

5.0723

晶胞参数 b

7.8757

晶胞参数 c

11.8456

α 角

89.99

β 角

89.21

γ 角

87.35

组成

元素组成（原子分数）

组成信息

化学式

Sr2Fe3As6HO22

2.00 · 5.9%

3.00 · 8.8%

6.00 · 17.6%

1.00 · 2.9%

22.00 · 64.7%

能量与稳定性

凸包上方能量

0.0145

eV/atom

形成能

-1.9883

eV/atom

校正后总能量

-236.5851

原始总能量

-212.9357

电子结构

间接带隙

2.4931

直接带隙

2.5626

费米能级态密度

0.0000

总磁矩

14.9363

μB

其他信息

原型 ID

AB2C3D6E22_0_spg2

分解产物

FeAsO4 Sr(AsO3)2 FeHO2

计算时间

2024-11-15 00:16:00.190246

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: agm006299239).

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 agm006299239
data_agm006299239
_cell_length_a     5.07233
_cell_length_b     7.87567
_cell_length_c     11.84560
_cell_angle_alpha  89.99127
_cell_angle_beta   89.21283
_cell_angle_gamma  87.35305
_cell_volume       472.65812
_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 0.26609 0.99899 0.18638 1.00000
  Sr2 Sr 0.73391 0.00101 0.81362 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.28822 0.51341 0.19624 1.00000
  Fe3 Fe 0.71178 0.48659 0.80376 1.00000
  As1 As 0.81849 0.28338 0.05671 1.00000
  As2 As 0.18151 0.71662 0.94329 1.00000
  As3 As 0.76866 0.69878 0.33774 1.00000
  As4 As 0.23134 0.30122 0.66226 1.00000
  As5 As 0.49015 0.24810 0.42103 1.00000
  As6 As 0.50985 0.75190 0.57897 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  O1 O 0.11845 0.30910 0.11919 1.00000
  O2 O 0.88155 0.69090 0.88081 1.00000
  O3 O 0.60377 0.45942 0.08717 1.00000
  O4 O 0.39623 0.54058 0.91283 1.00000
  O5 O 0.72041 0.08753 0.09442 1.00000
  O6 O 0.27959 0.91247 0.90558 1.00000
  O7 O 0.84281 0.29402 0.91062 1.00000
  O8 O 0.15719 0.70598 0.08938 1.00000
  O9 O 0.89090 0.89746 0.34740 1.00000
  O10 O 0.10910 0.10254 0.65260 1.00000
  O11 O 0.98947 0.54367 0.29773 1.00000
  O12 O 0.01053 0.45633 0.70227 1.00000
  O13 O 0.31735 0.37553 0.52476 1.00000
  O14 O 0.68265 0.62447 0.47524 1.00000
  O15 O 0.48980 0.71680 0.25828 1.00000
  O16 O 0.51020 0.28320 0.74172 1.00000
  O17 O 0.31569 0.06834 0.40333 1.00000
  O18 O 0.68431 0.93166 0.59667 1.00000
  O19 O 0.80631 0.21525 0.46193 1.00000
  O20 O 0.19369 0.78475 0.53807 1.00000
  O21 O 0.48244 0.35062 0.29573 1.00000
  O22 O 0.51756 0.64938 0.70427 1.00000

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