导航

HEAS Data Platform · 材料科学计算数据库

FeH11SeO10

Alexandria ALEX

Alex-ID: agm006734720 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
FeH11SeO10
Alex-ID
agm006734720
元素数
4
位点数
92
空间群
P2_1/c (#14)
晶系
monoclinic
体积
933.56
ų
晶胞参数 a
8.4490
Å
晶胞参数 b
13.0994
Å
晶胞参数 c
10.8610
Å
α 角
90.00
°
β 角
129.05
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
FeH11SeO10
Fe
4.00 · 4.3%
H
44.00 · 47.8%
Se
4.00 · 4.3%
O
40.00 · 43.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.3928
eV/atom
校正后总能量
-516.8236
eV
原始总能量
-477.8000
eV

电子结构

间接带隙
2.7793
eV
直接带隙
2.7797
eV
费米能级态密度
0.0000
总磁矩
19.4818
μB

其他信息

原型 ID

ABC10D11_0_spg14

分解产物

FeH11SeO10

计算时间

2025-04-02 11:23:00

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: agm006734720).

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 agm006734720
data_agm006734720
_cell_length_a     8.44899
_cell_length_b     13.09936
_cell_length_c     10.86098
_cell_angle_alpha  90.00000
_cell_angle_beta   129.04622
_cell_angle_gamma  90.00000
_cell_volume       933.56031
_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
  Fe1 Fe 0.54016 0.01411 0.88153 1.00000
  Fe2 Fe 0.54016 0.48589 0.38153 1.00000
  Fe3 Fe 0.45984 0.98589 0.11847 1.00000
  Fe4 Fe 0.45984 0.51411 0.61847 1.00000
  H1 H 0.52025 0.83582 0.98081 1.00000
  H2 H 0.52025 0.66418 0.48081 1.00000
  H3 H 0.47975 0.16418 0.01919 1.00000
  H4 H 0.47975 0.33582 0.51919 1.00000
  H5 H 0.66687 0.90403 0.74645 1.00000
  H6 H 0.66687 0.59597 0.24645 1.00000
  H7 H 0.33313 0.09597 0.25355 1.00000
  H8 H 0.33313 0.40403 0.75355 1.00000
  H9 H 0.41971 0.88348 0.64358 1.00000
  H10 H 0.41971 0.61652 0.14358 1.00000
  H11 H 0.58029 0.11652 0.35642 1.00000
  H12 H 0.58029 0.38348 0.85642 1.00000
  H13 H 0.66881 0.20317 0.87761 1.00000
  H14 H 0.66881 0.29683 0.37761 1.00000
  H15 H 0.33119 0.79683 0.12239 1.00000
  H16 H 0.33119 0.70317 0.62239 1.00000
  H17 H 0.51296 0.16208 0.69429 1.00000
  H18 H 0.51296 0.33792 0.19429 1.00000
  H19 H 0.48704 0.83792 0.30571 1.00000
  H20 H 0.48704 0.66208 0.80571 1.00000
  H21 H 0.94784 0.03644 0.11054 1.00000
  H22 H 0.94784 0.46356 0.61054 1.00000
  H23 H 0.05216 0.96356 0.88946 1.00000
  H24 H 0.05216 0.53644 0.38946 1.00000
  H25 H 0.89434 0.91597 0.10353 1.00000
  H26 H 0.89434 0.58403 0.60353 1.00000
  H27 H 0.10566 0.08403 0.89647 1.00000
  H28 H 0.10566 0.41597 0.39647 1.00000
  H29 H 0.17544 0.07007 0.60079 1.00000
  H30 H 0.17544 0.42993 0.10079 1.00000
  H31 H 0.82456 0.92993 0.39921 1.00000
  H32 H 0.82456 0.57007 0.89921 1.00000
  H33 H 0.14036 0.97521 0.67584 1.00000
  H34 H 0.14036 0.52479 0.17584 1.00000
  H35 H 0.85964 0.02479 0.32416 1.00000
  H36 H 0.85964 0.47521 0.82416 1.00000
  H37 H 0.85530 0.30529 0.08790 1.00000
  H38 H 0.85530 0.19471 0.58790 1.00000
  H39 H 0.14470 0.69471 0.91210 1.00000
  H40 H 0.14470 0.80529 0.41210 1.00000
  H41 H 0.87849 0.32285 0.95452 1.00000
  H42 H 0.87849 0.17715 0.45452 1.00000
  H43 H 0.12151 0.67715 0.04548 1.00000
  H44 H 0.12151 0.82285 0.54548 1.00000
  Se1 Se 0.14071 0.30616 0.86109 1.00000
  Se2 Se 0.14071 0.19384 0.36109 1.00000
  Se3 Se 0.85929 0.69384 0.13891 1.00000
  Se4 Se 0.85929 0.80616 0.63891 1.00000
  O1 O 0.46169 0.90561 0.96173 1.00000
  O2 O 0.46169 0.59439 0.46173 1.00000
  O3 O 0.53831 0.09439 0.03827 1.00000
  O4 O 0.53831 0.40561 0.53827 1.00000
  O5 O 0.53883 0.92766 0.72603 1.00000
  O6 O 0.53883 0.57234 0.22603 1.00000
  O7 O 0.46117 0.07234 0.27397 1.00000
  O8 O 0.46117 0.42766 0.77397 1.00000
  O9 O 0.59507 0.14082 0.80813 1.00000
  O10 O 0.59507 0.35918 0.30813 1.00000
  O11 O 0.40493 0.85918 0.19187 1.00000
  O12 O 0.40493 0.64082 0.69187 1.00000
  O13 O 0.84586 0.98138 0.04240 1.00000
  O14 O 0.84586 0.51862 0.54240 1.00000
  O15 O 0.15414 0.01862 0.95760 1.00000
  O16 O 0.15414 0.48138 0.45760 1.00000
  O17 O 0.23227 0.03378 0.70259 1.00000
  O18 O 0.23227 0.46622 0.20259 1.00000
  O19 O 0.76773 0.96622 0.29741 1.00000
  O20 O 0.76773 0.53378 0.79741 1.00000
  O21 O 0.01057 0.19688 0.78794 1.00000
  O22 O 0.01057 0.30312 0.28794 1.00000
  O23 O 0.98943 0.80312 0.21206 1.00000
  O24 O 0.98943 0.69688 0.71206 1.00000
  O25 O 0.03833 0.37765 0.92577 1.00000
  O26 O 0.03833 0.12235 0.42577 1.00000
  O27 O 0.96167 0.62235 0.07423 1.00000
  O28 O 0.96167 0.87765 0.57423 1.00000
  O29 O 0.11977 0.37136 0.71872 1.00000
  O30 O 0.11977 0.12864 0.21872 1.00000
  O31 O 0.88023 0.62864 0.28128 1.00000
  O32 O 0.88023 0.87136 0.78128 1.00000
  O33 O 0.38630 0.28421 0.01317 1.00000
  O34 O 0.38630 0.21579 0.51317 1.00000
  O35 O 0.61370 0.71579 0.98683 1.00000
  O36 O 0.61370 0.78421 0.48683 1.00000
  O37 O 0.77640 0.30710 0.96994 1.00000
  O38 O 0.77640 0.19290 0.46994 1.00000
  O39 O 0.22360 0.69290 0.03006 1.00000
  O40 O 0.22360 0.80710 0.53006 1.00000
获取直接链接