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LiMnAs2O7

Alexandria ALEX

Alex-ID: agm002158554 · Space group: P1 (#1)

Basic Information

Formula
LiMnAs2O7
Alex-ID
agm002158554
Elements
4
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
134.09
ų
Cell a
4.8097
Å
Cell b
5.3007
Å
Cell c
5.5622
Å
α angle
104.62
°
β angle
95.21
°
γ angle
99.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnAs2O7
As
2.00 · 18.2%
Mn
1.00 · 9.1%
O
7.00 · 63.6%
Li
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-1.8755
eV/atom
Corrected total energy
-75.7204
eV
Raw total energy
-69.1235
eV

Electronic Structure

Indirect band gap
0.8198
eV
Direct band gap
1.0725
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D7_0_spg5

Decomposition

MnO2 Li3AsO4 Mn(AsO3)2 LiO8

Computed at

2018-06-13 18:37:15

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: agm002158554).

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 agm002158554
data_agm002158554
_cell_length_a     4.80969
_cell_length_b     5.30072
_cell_length_c     5.56218
_cell_angle_alpha  104.62159
_cell_angle_beta   95.21361
_cell_angle_gamma  99.35438
_cell_volume       134.09134
_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
  As1 As 0.90424 0.18022 0.25336 1.00000
  As2 As 0.09230 0.72806 0.80955 1.00000
  Mn1 Mn 0.49253 0.62939 0.37844 1.00000
  O1 O 0.22205 0.34198 0.44045 1.00000
  O2 O 0.76850 0.94570 0.38890 1.00000
  O3 O 0.01271 0.04382 0.96043 1.00000
  O4 O 0.31758 0.86512 0.62694 1.00000
  O5 O 0.67890 0.36433 0.15224 1.00000
  O6 O 0.77212 0.53667 0.66716 1.00000
  O7 O 0.27181 0.59849 0.00882 1.00000
  Li1 Li 0.46727 0.29056 0.78934 1.00000
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