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LiFeAs2HO7

Alexandria ALEX

Alex-ID: agm006329324 · Space group: Pca2_1 (#29)

Alexandria Database API

Basic Information

Formula
LiFeAs2HO7
Alex-ID
agm006329324
Elements
5
Sites
96
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
1,287.24
ų
Cell a
5.3086
Å
Cell b
14.2979
Å
Cell c
16.9592
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFeAs2HO7
Li
8.00 · 8.3%
Fe
8.00 · 8.3%
As
16.00 · 16.7%
H
8.00 · 8.3%
O
56.00 · 58.3%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.8145
eV/atom
Corrected total energy
-635.1702
eV
Raw total energy
-573.9779
eV

Electronic Structure

Indirect band gap
1.8627
eV
Direct band gap
1.8940
eV
DOS at Fermi level
0.0000
Total magnetisation
32.0000
μB

Additional Information

Prototype ID

ABCD2E7_26_spg29

Decomposition

FeAs(H2O3)2 LiFeAs2O7 LiFeAsO4 As2O3 Li3AsO4

Computed at

2025-01-31 11:08:44

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006329324).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006329324
data_agm006329324
_cell_length_a     5.30861
_cell_length_b     14.29792
_cell_length_c     16.95922
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1287.23927
_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
  Li1 Li 0.29731 0.76203 0.15207 1.00000
  Li2 Li 0.70269 0.23797 0.65207 1.00000
  Li3 Li 0.70269 0.26203 0.15207 1.00000
  Li4 Li 0.29731 0.73797 0.65207 1.00000
  Li5 Li 0.91402 0.44787 0.41385 1.00000
  Li6 Li 0.08598 0.55213 0.91385 1.00000
  Li7 Li 0.08598 0.94787 0.41385 1.00000
  Li8 Li 0.91402 0.05213 0.91385 1.00000
  Fe1 Fe 0.92048 0.44821 0.07597 1.00000
  Fe2 Fe 0.07952 0.55179 0.57597 1.00000
  Fe3 Fe 0.07952 0.94821 0.07597 1.00000
  Fe4 Fe 0.92048 0.05179 0.57597 1.00000
  Fe5 Fe 0.29694 0.76024 0.33644 1.00000
  Fe6 Fe 0.70306 0.23976 0.83644 1.00000
  Fe7 Fe 0.70306 0.26024 0.33644 1.00000
  Fe8 Fe 0.29694 0.73976 0.83644 1.00000
  As1 As 0.58316 0.64752 0.48416 1.00000
  As2 As 0.41684 0.35248 0.98416 1.00000
  As3 As 0.41684 0.14752 0.48416 1.00000
  As4 As 0.58316 0.85248 0.98416 1.00000
  As5 As 0.98093 0.43090 0.74194 1.00000
  As6 As 0.01907 0.56910 0.24194 1.00000
  As7 As 0.01907 0.93090 0.74194 1.00000
  As8 As 0.98093 0.06910 0.24194 1.00000
  As9 As 0.59127 0.86028 0.50042 1.00000
  As10 As 0.40873 0.13972 0.00042 1.00000
  As11 As 0.40873 0.36028 0.50042 1.00000
  As12 As 0.59127 0.63972 0.00042 1.00000
  As13 As 0.81415 0.85991 0.24479 1.00000
  As14 As 0.18585 0.14009 0.74479 1.00000
  As15 As 0.18585 0.35991 0.24479 1.00000
  As16 As 0.81415 0.64009 0.74479 1.00000
  H1 H 0.70097 0.59084 0.34120 1.00000
  H2 H 0.29903 0.40916 0.84120 1.00000
  H3 H 0.29903 0.09084 0.34120 1.00000
  H4 H 0.70097 0.90916 0.84120 1.00000
  H5 H 0.59579 0.60726 0.13100 1.00000
  H6 H 0.40421 0.39274 0.63100 1.00000
  H7 H 0.40421 0.10726 0.13100 1.00000
  H8 H 0.59579 0.89274 0.63100 1.00000
  O1 O 0.83897 0.54765 0.16088 1.00000
  O2 O 0.16103 0.45235 0.66088 1.00000
  O3 O 0.16103 0.04765 0.16088 1.00000
  O4 O 0.83897 0.95235 0.66088 1.00000
  O5 O 0.84644 0.17530 0.24246 1.00000
  O6 O 0.15356 0.82470 0.74246 1.00000
  O7 O 0.15356 0.67530 0.24246 1.00000
  O8 O 0.84644 0.32470 0.74246 1.00000
  O9 O 0.48811 0.64862 0.38718 1.00000
  O10 O 0.51189 0.35138 0.88718 1.00000
  O11 O 0.51189 0.14862 0.38718 1.00000
  O12 O 0.48811 0.85138 0.88718 1.00000
  O13 O 0.98314 0.84618 0.16051 1.00000
  O14 O 0.01686 0.15382 0.66051 1.00000
  O15 O 0.01686 0.34618 0.16051 1.00000
  O16 O 0.98314 0.65382 0.66051 1.00000
  O17 O 0.34811 0.84602 0.05180 1.00000
  O18 O 0.65189 0.15398 0.55180 1.00000
  O19 O 0.65189 0.34602 0.05180 1.00000
  O20 O 0.34811 0.65398 0.55180 1.00000
  O21 O 0.97927 0.84264 0.33004 1.00000
  O22 O 0.02073 0.15736 0.83004 1.00000
  O23 O 0.02073 0.34264 0.33004 1.00000
  O24 O 0.97927 0.65736 0.83004 1.00000
  O25 O 0.46298 0.63873 0.09682 1.00000
  O26 O 0.53702 0.36127 0.59682 1.00000
  O27 O 0.53702 0.13873 0.09682 1.00000
  O28 O 0.46298 0.86127 0.59682 1.00000
  O29 O 0.76615 0.75334 0.49698 1.00000
  O30 O 0.23385 0.24666 0.99698 1.00000
  O31 O 0.23385 0.25334 0.49698 1.00000
  O32 O 0.76615 0.74666 0.99698 1.00000
  O33 O 0.78995 0.55850 0.49828 1.00000
  O34 O 0.21005 0.44150 0.99828 1.00000
  O35 O 0.21005 0.05850 0.49828 1.00000
  O36 O 0.78995 0.94150 0.99828 1.00000
  O37 O 0.84632 0.54604 0.32797 1.00000
  O38 O 0.15368 0.45396 0.82797 1.00000
  O39 O 0.15368 0.04604 0.32797 1.00000
  O40 O 0.84632 0.95396 0.82797 1.00000
  O41 O 0.73721 0.98487 0.24820 1.00000
  O42 O 0.26279 0.01513 0.74820 1.00000
  O43 O 0.26279 0.48487 0.24820 1.00000
  O44 O 0.73721 0.51513 0.74820 1.00000
  O45 O 0.53070 0.80530 0.24315 1.00000
  O46 O 0.46930 0.19470 0.74315 1.00000
  O47 O 0.46930 0.30530 0.24315 1.00000
  O48 O 0.53070 0.69470 0.74315 1.00000
  O49 O 0.79621 0.94916 0.48952 1.00000
  O50 O 0.20379 0.05084 0.98952 1.00000
  O51 O 0.20379 0.44916 0.48952 1.00000
  O52 O 0.79621 0.55084 0.98952 1.00000
  O53 O 0.35381 0.85266 0.43512 1.00000
  O54 O 0.64619 0.14734 0.93512 1.00000
  O55 O 0.64619 0.35266 0.43512 1.00000
  O56 O 0.35381 0.64734 0.93512 1.00000
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