YFe2H12(O3F4)2

Alexandria ALEX

Alex-ID: agm006306201 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

YFe2H12(O3F4)2

Alex-ID

agm006306201

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

548.97

Å³

晶胞参数 a

7.1277

晶胞参数 b

7.0975

晶胞参数 c

12.1408

α 角

95.69

β 角

104.99

γ 角

109.15

组成

元素组成（原子分数）

组成信息

化学式

YFe2H12(O3F4)2

2.00 · 3.4%

4.00 · 6.9%

24.00 · 41.4%

12.00 · 20.7%

16.00 · 27.6%

能量与稳定性

凸包上方能量

0.0313

eV/atom

形成能

-2.1123

eV/atom

校正后总能量

-329.2694

原始总能量

-309.9099

电子结构

间接带隙

1.1260

直接带隙

1.1263

费米能级态密度

-0.0630

总磁矩

18.0000

μB

其他信息

原型 ID

AB2C6D8E12_1_spg15

分解产物

FeF2 FeH6(OF)3 H2O YF3

计算时间

2025-03-15 09:25:05

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: agm006306201).

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 agm006306201
data_agm006306201
_cell_length_a     7.12771
_cell_length_b     7.09754
_cell_length_c     12.14083
_cell_angle_alpha  95.68898
_cell_angle_beta   104.98896
_cell_angle_gamma  109.14571
_cell_volume       548.97487
_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
  Y1 Y 0.97543 0.72593 0.25121 1.00000
  Y2 Y 0.02457 0.27407 0.74879 1.00000
  Fe1 Fe 0.43490 0.56701 0.21215 1.00000
  Fe2 Fe 0.84324 0.21495 0.28563 1.00000
  Fe3 Fe 0.56510 0.43299 0.78785 1.00000
  Fe4 Fe 0.15676 0.78505 0.71437 1.00000
  H1 H 0.29132 0.88126 0.53387 1.00000
  H2 H 0.84837 0.73184 0.95873 1.00000
  H3 H 0.70868 0.11874 0.46613 1.00000
  H4 H 0.15163 0.26816 0.04127 1.00000
  H5 H 0.80876 0.31315 0.94529 1.00000
  H6 H 0.85704 0.84954 0.55650 1.00000
  H7 H 0.19124 0.68685 0.05471 1.00000
  H8 H 0.14296 0.15046 0.44350 1.00000
  H9 H 0.48078 0.99804 0.64862 1.00000
  H10 H 0.84842 0.81452 0.84109 1.00000
  H11 H 0.51922 0.00196 0.35138 1.00000
  H12 H 0.15158 0.18548 0.15891 1.00000
  H13 H 0.34031 0.61299 0.98997 1.00000
  H14 H 0.13192 0.35828 0.50802 1.00000
  H15 H 0.65969 0.38701 0.01003 1.00000
  H16 H 0.86808 0.64172 0.49198 1.00000
  H17 H 0.54616 0.84392 0.87475 1.00000
  H18 H 0.47364 0.65708 0.62985 1.00000
  H19 H 0.45384 0.15608 0.12525 1.00000
  H20 H 0.52636 0.34292 0.37015 1.00000
  H21 H 0.50817 0.05113 0.89206 1.00000
  H22 H 0.67823 0.61485 0.61633 1.00000
  H23 H 0.49183 0.94887 0.10794 1.00000
  H24 H 0.32177 0.38515 0.38367 1.00000
  O1 O 0.63031 0.13698 0.38787 1.00000
  O2 O 0.24928 0.26892 0.11939 1.00000
  O3 O 0.36969 0.86302 0.61213 1.00000
  O4 O 0.75072 0.73108 0.88061 1.00000
  O5 O 0.44658 0.43426 0.35367 1.00000
  O6 O 0.56331 0.09675 0.13883 1.00000
  O7 O 0.55342 0.56574 0.64633 1.00000
  O8 O 0.43669 0.90325 0.86117 1.00000
  O9 O 0.33513 0.67634 0.06527 1.00000
  O10 O 0.12595 0.28287 0.43194 1.00000
  O11 O 0.66487 0.32366 0.93473 1.00000
  O12 O 0.87405 0.71713 0.56806 1.00000
  F1 F 0.63237 0.51314 0.13298 1.00000
  F2 F 0.86824 0.52162 0.37063 1.00000
  F3 F 0.36763 0.48686 0.86702 1.00000
  F4 F 0.13176 0.47838 0.62937 1.00000
  F5 F 0.69856 0.79716 0.28986 1.00000
  F6 F 0.99488 0.42028 0.20080 1.00000
  F7 F 0.30144 0.20284 0.71014 1.00000
  F8 F 0.00512 0.57972 0.79920 1.00000
  F9 F 0.32183 0.75430 0.27940 1.00000
  F10 F 0.99201 0.03749 0.21175 1.00000
  F11 F 0.67817 0.24570 0.72060 1.00000
  F12 F 0.00799 0.96251 0.78825 1.00000
  F13 F 0.16208 0.93045 0.42464 1.00000
  F14 F 0.00454 0.72404 0.06848 1.00000
  F15 F 0.83792 0.06955 0.57536 1.00000
  F16 F 0.99546 0.27596 0.93152 1.00000

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