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LiVCrP2(HO5)2

Alexandria ALEX

Alex-ID: agm005276139 · Space group: P1 (#1)

Basic Information

Formula
LiVCrP2(HO5)2
Alex-ID
agm005276139
Elements
6
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
208.88
ų
Cell a
5.2299
Å
Cell b
5.1980
Å
Cell c
8.6720
Å
α angle
113.45
°
β angle
92.29
°
γ angle
102.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVCrP2(HO5)2
Li
1.00 · 5.9%
V
1.00 · 5.9%
Cr
1.00 · 5.9%
P
2.00 · 11.8%
H
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.6053
eV/atom
Formation energy
-1.8150
eV/atom
Corrected total energy
-118.3924
eV
Raw total energy
-107.6745
eV

Electronic Structure

Indirect band gap
1.3767
eV
Direct band gap
1.4128
eV
DOS at Fermi level
-0.0011
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD2E2F10_19_spg1

Decomposition

LiVCrP2(HO5)2

Computed at

2023-05-07 16:41:56.717615

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: agm005276139).

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 agm005276139
data_agm005276139
_cell_length_a     5.22987
_cell_length_b     5.19803
_cell_length_c     8.67201
_cell_angle_alpha  113.45149
_cell_angle_beta   92.28580
_cell_angle_gamma  102.65597
_cell_volume       208.88263
_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 0.25098 0.86056 0.14410 1.00000
  V1 V 0.00573 0.07106 0.50995 1.00000
  Cr1 Cr 0.72685 0.84012 0.87484 1.00000
  P1 P 0.24214 0.80853 0.78573 1.00000
  P2 P 0.01366 0.38209 0.24652 1.00000
  H1 H 0.38513 0.36740 0.14915 1.00000
  H2 H 0.66485 0.39556 0.02200 1.00000
  O1 O 0.55035 0.47475 0.68185 1.00000
  O2 O 0.87302 0.26009 0.36095 1.00000
  O3 O 0.27263 0.48494 0.63380 1.00000
  O4 O 0.57767 0.75991 0.05798 1.00000
  O5 O 0.86914 0.24992 0.06053 1.00000
  O6 O 0.06231 0.72365 0.90909 1.00000
  O7 O 0.49090 0.44603 0.00536 1.00000
  O8 O 0.07569 0.71622 0.30879 1.00000
  O9 O 0.04182 0.90939 0.69570 1.00000
  O10 O 0.29044 0.29347 0.23111 1.00000
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