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Fe5Sn(BO5)2

Alexandria ALEX

Alex-ID: agm020189296 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Fe5Sn(BO5)2
Alex-ID
agm020189296
元素数
4
位点数
72
空间群
C2/m (#12)
晶系
monoclinic
体积
784.38
ų
晶胞参数 a
10.2212
Å
晶胞参数 b
10.2212
Å
晶胞参数 c
15.8401
Å
α 角
54.60
°
β 角
54.60
°
γ 角
36.76
°

组成

元素组成（原子分数）
组成信息
化学式
Fe5Sn(BO5)2
Fe
20.00 · 27.8%
Sn
4.00 · 5.6%
B
8.00 · 11.1%
O
40.00 · 55.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.1439
eV/atom
校正后总能量
-591.3765
eV
原始总能量
-508.6249
eV

电子结构

间接带隙
1.8166
eV
直接带隙
1.8242
eV
费米能级态密度
0.0000
总磁矩
80.0139
μB

其他信息

原型 ID

AB2C5D10_15_spg12

分解产物

Fe5Sn(BO5)2

计算时间

2024-10-04 11:12:02.308200

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: agm020189296).

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 agm020189296
data_agm020189296
_cell_length_a     10.22122
_cell_length_b     10.22122
_cell_length_c     15.84006
_cell_angle_alpha  54.59589
_cell_angle_beta   54.59589
_cell_angle_gamma  36.75832
_cell_volume       784.37920
_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 0.68072 0.68072 0.88156 1.00000
  Fe2 Fe 0.31928 0.31928 0.11844 1.00000
  Fe3 Fe 0.93661 0.93661 0.38465 1.00000
  Fe4 Fe 0.06339 0.06339 0.61535 1.00000
  Fe5 Fe 0.24225 0.75775 0.50000 1.00000
  Fe6 Fe 0.75775 0.24225 0.50000 1.00000
  Fe7 Fe 0.74288 0.25712 0.00000 1.00000
  Fe8 Fe 0.25712 0.74288 0.00000 1.00000
  Fe9 Fe 0.38481 0.88938 0.22115 1.00000
  Fe10 Fe 0.61519 0.11062 0.77885 1.00000
  Fe11 Fe 0.61106 0.10693 0.27808 1.00000
  Fe12 Fe 0.38894 0.89307 0.72192 1.00000
  Fe13 Fe 0.89307 0.38894 0.72192 1.00000
  Fe14 Fe 0.10693 0.61106 0.27808 1.00000
  Fe15 Fe 0.88938 0.38481 0.22115 1.00000
  Fe16 Fe 0.11062 0.61519 0.77885 1.00000
  Fe17 Fe 0.24171 0.24171 0.50060 1.00000
  Fe18 Fe 0.75829 0.75829 0.49940 1.00000
  Fe19 Fe 0.74413 0.74413 0.99709 1.00000
  Fe20 Fe 0.25587 0.25587 0.00291 1.00000
  Sn1 Sn 0.43479 0.43479 0.38488 1.00000
  Sn2 Sn 0.56521 0.56521 0.61512 1.00000
  Sn3 Sn 0.17847 0.17847 0.88758 1.00000
  Sn4 Sn 0.82153 0.82153 0.11242 1.00000
  B1 B 0.68723 0.68723 0.36231 1.00000
  B2 B 0.31277 0.31277 0.63769 1.00000
  B3 B 0.54489 0.54489 0.13626 1.00000
  B4 B 0.45511 0.45511 0.86374 1.00000
  B5 B 0.18129 0.18129 0.36055 1.00000
  B6 B 0.81871 0.81871 0.63945 1.00000
  B7 B 0.04543 0.04543 0.14160 1.00000
  B8 B 0.95457 0.95457 0.85840 1.00000
  O1 O 0.75894 0.75894 0.36100 1.00000
  O2 O 0.24106 0.24106 0.63900 1.00000
  O3 O 0.60175 0.60175 0.45647 1.00000
  O4 O 0.39825 0.39825 0.54353 1.00000
  O5 O 0.30276 0.30276 0.73297 1.00000
  O6 O 0.69724 0.69724 0.26703 1.00000
  O7 O 0.55595 0.55595 0.04107 1.00000
  O8 O 0.44405 0.44405 0.95893 1.00000
  O9 O 0.61319 0.61319 0.14126 1.00000
  O10 O 0.38681 0.38681 0.85874 1.00000
  O11 O 0.45920 0.45920 0.23245 1.00000
  O12 O 0.54080 0.54080 0.76755 1.00000
  O13 O 0.80808 0.80808 0.73491 1.00000
  O14 O 0.19192 0.19192 0.26509 1.00000
  O15 O 0.25408 0.25408 0.35808 1.00000
  O16 O 0.74592 0.74592 0.64192 1.00000
  O17 O 0.09732 0.09732 0.45758 1.00000
  O18 O 0.90268 0.90268 0.54242 1.00000
  O19 O 0.96101 0.96101 0.23559 1.00000
  O20 O 0.03899 0.03899 0.76441 1.00000
  O21 O 0.11649 0.11649 0.14233 1.00000
  O22 O 0.88351 0.88351 0.85767 1.00000
  O23 O 0.05650 0.05650 0.04481 1.00000
  O24 O 0.94350 0.94350 0.95519 1.00000
  O25 O 0.27793 0.75435 0.35951 1.00000
  O26 O 0.72207 0.24565 0.64049 1.00000
  O27 O 0.75435 0.27793 0.35951 1.00000
  O28 O 0.24565 0.72207 0.64049 1.00000
  O29 O 0.57923 0.11179 0.41853 1.00000
  O30 O 0.42077 0.88821 0.58147 1.00000
  O31 O 0.11179 0.57923 0.41853 1.00000
  O32 O 0.88821 0.42077 0.58147 1.00000
  O33 O 0.63663 0.11500 0.14013 1.00000
  O34 O 0.36337 0.88500 0.85987 1.00000
  O35 O 0.88500 0.36337 0.85987 1.00000
  O36 O 0.11500 0.63663 0.14013 1.00000
  O37 O 0.53083 0.99774 0.08107 1.00000
  O38 O 0.46917 0.00226 0.91893 1.00000
  O39 O 0.00226 0.46917 0.91893 1.00000
  O40 O 0.99774 0.53083 0.08107 1.00000
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