FeCu2H21(O5F4)2

Alexandria ALEX

Alex-ID: agm003249062 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

FeCu2H21(O5F4)2

Alex-ID

agm003249062

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

385.58

Å³

晶胞参数 a

6.7898

晶胞参数 b

7.3217

晶胞参数 c

8.5539

α 角

106.66

β 角

105.52

γ 角

95.53

组成

元素组成（原子分数）

组成信息

化学式

FeCu2H21(O5F4)2

1.00 · 2.4%

2.00 · 4.8%

21.00 · 50.0%

10.00 · 23.8%

8.00 · 19.0%

能量与稳定性

凸包上方能量

0.0254

eV/atom

形成能

-1.6000

eV/atom

校正后总能量

-212.9649

原始总能量

-203.2090

电子结构

间接带隙

0.5143

直接带隙

0.5320

费米能级态密度

0.0006

总磁矩

7.0015

μB

其他信息

原型 ID

AB2C8D10E21_0_spg1

分解产物

FeH6(OF)3 H3OF CuO

计算时间

2021-12-20 06:47:40.683039

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: agm003249062).

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 agm003249062
data_agm003249062
_cell_length_a     6.78983
_cell_length_b     7.32173
_cell_length_c     8.55387
_cell_angle_alpha  106.65620
_cell_angle_beta   105.52394
_cell_angle_gamma  95.52784
_cell_volume       385.57747
_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 0.00187 0.00001 0.00149 1.00000
  Cu1 Cu 0.37658 0.44110 0.75712 1.00000
  Cu2 Cu 0.62625 0.55893 0.24559 1.00000
  H1 H 0.15435 0.38344 0.95006 1.00000
  H2 H 0.19672 0.60684 0.97990 1.00000
  H3 H 0.01930 0.76367 0.47611 1.00000
  H4 H 0.12859 0.25840 0.41168 1.00000
  H5 H 0.23219 0.94476 0.35198 1.00000
  H6 H 0.35199 0.81162 0.83284 1.00000
  H7 H 0.33996 0.12072 0.82338 1.00000
  H8 H 0.32455 0.78952 0.43335 1.00000
  H9 H 0.34619 0.07813 0.63232 1.00000
  H10 H 0.56334 0.77586 0.78251 1.00000
  H11 H 0.44011 0.22396 0.22035 1.00000
  H12 H 0.50211 0.49998 0.50165 1.00000
  H13 H 0.65747 0.92199 0.37062 1.00000
  H14 H 0.67967 0.21065 0.56990 1.00000
  H15 H 0.66345 0.87944 0.17955 1.00000
  H16 H 0.65149 0.18851 0.16997 1.00000
  H17 H 0.77206 0.05529 0.65104 1.00000
  H18 H 0.87533 0.74166 0.59112 1.00000
  H19 H 0.98457 0.23637 0.52667 1.00000
  H20 H 0.80687 0.39337 0.02330 1.00000
  H21 H 0.84938 0.61676 0.05321 1.00000
  O1 O 0.10401 0.31980 0.52135 1.00000
  O2 O 0.26260 0.49027 0.95395 1.00000
  O3 O 0.24548 0.89605 0.44983 1.00000
  O4 O 0.42035 0.71381 0.77026 1.00000
  O5 O 0.40655 0.17615 0.75167 1.00000
  O6 O 0.59674 0.82413 0.25125 1.00000
  O7 O 0.58297 0.28621 0.23248 1.00000
  O8 O 0.75873 0.10413 0.55326 1.00000
  O9 O 0.74106 0.50996 0.04923 1.00000
  O10 O 0.89970 0.68038 0.48135 1.00000
  F1 F 0.23378 0.98456 0.90496 1.00000
  F2 F 0.03077 0.74934 0.03452 1.00000
  F3 F 0.20773 0.12462 0.23013 1.00000
  F4 F 0.44997 0.58561 0.40814 1.00000
  F5 F 0.55401 0.41457 0.59499 1.00000
  F6 F 0.79611 0.87529 0.77286 1.00000
  F7 F 0.97309 0.25071 0.96853 1.00000
  F8 F 0.77005 0.01553 0.09804 1.00000

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