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Fe2Te4BrClO10

Alexandria ALEX

Alex-ID: agm005243169 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Fe2Te4BrClO10
Alex-ID
agm005243169
元素数
5
位点数
72
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,247.80
ų
晶胞参数 a
6.7025
Å
晶胞参数 b
13.4723
Å
晶胞参数 c
14.5036
Å
α 角
107.68
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Fe2Te4BrClO10
Fe
8.00 · 11.1%
Te
16.00 · 22.2%
Br
4.00 · 5.6%
Cl
4.00 · 5.6%
O
40.00 · 55.6%

能量与稳定性

凸包上方能量
0.0055
eV/atom
形成能
-1.5005
eV/atom
校正后总能量
-436.0374
eV
原始总能量
-386.0818
eV

电子结构

间接带隙
1.9106
eV
直接带隙
1.9457
eV
费米能级态密度
0.0000
总磁矩
39.7472
μB

其他信息

原型 ID

ABC2D4E10_14_spg14

分解产物

Fe3Te3ClO10 TeBr4 FeTe3ClO7 FeTe3BrO7

计算时间

2023-01-19 14:04:03.212741

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: agm005243169).

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 agm005243169
data_agm005243169
_cell_length_a     6.70247
_cell_length_b     13.47233
_cell_length_c     14.50362
_cell_angle_alpha  107.67819
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1247.80073
_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 0.49936 0.88278 0.52159 1.00000
  Fe2 Fe 0.50064 0.11722 0.47841 1.00000
  Fe3 Fe 0.99936 0.11722 0.97841 1.00000
  Fe4 Fe 0.00064 0.88278 0.02159 1.00000
  Fe5 Fe 0.70653 0.93717 0.85613 1.00000
  Fe6 Fe 0.29347 0.06283 0.14387 1.00000
  Fe7 Fe 0.20653 0.06283 0.64387 1.00000
  Fe8 Fe 0.79347 0.93717 0.35613 1.00000
  Te1 Te 0.18900 0.88844 0.78668 1.00000
  Te2 Te 0.81100 0.11156 0.21332 1.00000
  Te3 Te 0.68900 0.11156 0.71332 1.00000
  Te4 Te 0.31100 0.88844 0.28668 1.00000
  Te5 Te 0.48163 0.80233 0.98011 1.00000
  Te6 Te 0.51837 0.19767 0.01989 1.00000
  Te7 Te 0.98163 0.19767 0.51989 1.00000
  Te8 Te 0.01837 0.80233 0.48011 1.00000
  Te9 Te 0.71033 0.71912 0.64025 1.00000
  Te10 Te 0.28967 0.28088 0.35975 1.00000
  Te11 Te 0.21033 0.28088 0.85975 1.00000
  Te12 Te 0.78967 0.71912 0.14025 1.00000
  Te13 Te 0.96761 0.63372 0.86334 1.00000
  Te14 Te 0.03239 0.36628 0.13666 1.00000
  Te15 Te 0.46761 0.36628 0.63666 1.00000
  Te16 Te 0.53239 0.63372 0.36334 1.00000
  Br1 Br 0.85127 0.38829 0.78172 1.00000
  Br2 Br 0.14873 0.61171 0.21828 1.00000
  Br3 Br 0.35127 0.61171 0.71828 1.00000
  Br4 Br 0.64873 0.38829 0.28172 1.00000
  Cl1 Cl 0.70348 0.43575 0.54815 1.00000
  Cl2 Cl 0.29652 0.56425 0.45185 1.00000
  Cl3 Cl 0.20348 0.56425 0.95185 1.00000
  Cl4 Cl 0.79652 0.43575 0.04815 1.00000
  O1 O 0.40683 0.76827 0.40936 1.00000
  O2 O 0.59317 0.23173 0.59064 1.00000
  O3 O 0.90683 0.23173 0.09064 1.00000
  O4 O 0.09317 0.76827 0.90936 1.00000
  O5 O 0.77156 0.78950 0.77362 1.00000
  O6 O 0.22844 0.21050 0.22638 1.00000
  O7 O 0.27156 0.21050 0.72638 1.00000
  O8 O 0.72844 0.78950 0.27362 1.00000
  O9 O 0.76453 0.66238 0.95692 1.00000
  O10 O 0.23547 0.33762 0.04308 1.00000
  O11 O 0.26453 0.33762 0.54308 1.00000
  O12 O 0.73547 0.66238 0.45692 1.00000
  O13 O 0.95231 0.78776 0.60795 1.00000
  O14 O 0.04769 0.21224 0.39205 1.00000
  O15 O 0.45231 0.21224 0.89205 1.00000
  O16 O 0.54769 0.78776 0.10795 1.00000
  O17 O 0.74171 0.99033 0.74706 1.00000
  O18 O 0.25829 0.00967 0.25294 1.00000
  O19 O 0.24171 0.00967 0.75294 1.00000
  O20 O 0.75829 0.99033 0.24706 1.00000
  O21 O 0.48753 0.96149 0.39778 1.00000
  O22 O 0.51247 0.03851 0.60222 1.00000
  O23 O 0.98753 0.03851 0.10222 1.00000
  O24 O 0.01247 0.96149 0.89778 1.00000
  O25 O 0.42374 0.89930 0.86336 1.00000
  O26 O 0.57626 0.10070 0.13664 1.00000
  O27 O 0.92374 0.10070 0.63664 1.00000
  O28 O 0.07626 0.89930 0.36336 1.00000
  O29 O 0.51790 0.81365 0.62078 1.00000
  O30 O 0.48210 0.18635 0.37922 1.00000
  O31 O 0.01790 0.18635 0.87922 1.00000
  O32 O 0.98210 0.81365 0.12078 1.00000
  O33 O 0.71334 0.88724 0.98003 1.00000
  O34 O 0.28666 0.11276 0.01997 1.00000
  O35 O 0.21334 0.11276 0.51997 1.00000
  O36 O 0.78666 0.88724 0.48003 1.00000
  O37 O 0.20183 0.91084 0.55102 1.00000
  O38 O 0.79817 0.08916 0.44898 1.00000
  O39 O 0.70183 0.08916 0.94898 1.00000
  O40 O 0.29817 0.91084 0.05102 1.00000
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