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LiVFeP2(HO5)2

Alexandria ALEX

Alex-ID: agm005291023 · Space group: P1 (#1)

Basic Information

Formula
LiVFeP2(HO5)2
Alex-ID
agm005291023
Elements
6
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.71
ų
Cell a
4.5070
Å
Cell b
6.6124
Å
Cell c
8.7499
Å
α angle
119.01
°
β angle
93.86
°
γ angle
106.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVFeP2(HO5)2
Li
1.00 · 5.9%
V
1.00 · 5.9%
Fe
1.00 · 5.9%
P
2.00 · 11.8%
H
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
1.1275
eV/atom
Formation energy
-1.2268
eV/atom
Corrected total energy
-107.2324
eV
Raw total energy
-95.7945
eV

Electronic Structure

Indirect band gap
0.1452
eV
Direct band gap
0.1474
eV
DOS at Fermi level
1.9235
Total magnetisation
3.9988
μB

Additional Information

Prototype ID

ABCD2E2F10_20_spg1

Decomposition

FePH2O5 LiVPO5

Computed at

2023-05-07 15:17:17.611195

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: agm005291023).

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 agm005291023
data_agm005291023
_cell_length_a     4.50700
_cell_length_b     6.61236
_cell_length_c     8.74993
_cell_angle_alpha  119.01396
_cell_angle_beta   93.86171
_cell_angle_gamma  106.07823
_cell_volume       212.71462
_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 0.66843 0.53897 0.11512 1.00000
  V1 V 0.63178 0.59459 0.51950 1.00000
  Fe1 Fe 0.67176 0.90620 0.94406 1.00000
  P1 P 0.00562 0.29452 0.21309 1.00000
  P2 P 0.99123 0.45489 0.66755 1.00000
  H1 H 0.19013 0.41930 0.13681 1.00000
  H2 H 0.98494 0.21227 0.60985 1.00000
  O1 O 0.25785 0.06046 0.78401 1.00000
  O2 O 0.83267 0.48402 0.31056 1.00000
  O3 O 0.93422 0.88765 0.75323 1.00000
  O4 O 0.52859 0.80424 0.29882 1.00000
  O5 O 0.87479 0.71124 0.00111 1.00000
  O6 O 0.91868 0.48403 0.85809 1.00000
  O7 O 0.43867 0.13745 0.95041 1.00000
  O8 O 0.23827 0.29529 0.35246 1.00000
  O9 O 0.35808 0.61258 0.70547 1.00000
  O10 O 0.54505 0.82299 0.45732 1.00000
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