Li3MnP2
Alexandria ALEXAlex-ID: agm006233644 · Space group: P222_1 (#17)
Basic Information
Formula
Li3MnP2
Alex-ID
agm006233644
Elements
3
Sites
48
Space group
P222_1 (#17)
Crystal system
orthorhombic
Volume
762.14
ų
Cell a
5.7738
Å
Cell b
11.4094
Å
Cell c
11.5695
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li3MnP2
Li
24.00 · 50.0%
Mn
8.00 · 16.7%
P
16.00 · 33.3%
Energy & Stability
Energy above hull
0.1420
eV/atom
Formation energy
-0.5232
eV/atom
Corrected total energy
-230.9591
eV
Raw total energy
-230.9591
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
14.1567
Total magnetisation
28.0142
μB
Additional Information
Prototype ID
AB2C3_781_spg17
Decomposition
Li3P MnP
Computed at
2024-11-04 01:50:10
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: agm006233644).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006233644
data_agm006233644
_cell_length_a 5.77375
_cell_length_b 11.40940
_cell_length_c 11.56955
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 762.14459
_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 0.01230 0.62559 0.75610 1.00000
Li2 Li 0.01188 0.87364 0.75177 1.00000
Li3 Li 0.98812 0.87364 0.24823 1.00000
Li4 Li 0.98537 0.37792 0.74497 1.00000
Li5 Li 0.01463 0.37792 0.25503 1.00000
Li6 Li 0.50000 0.36785 0.00000 1.00000
Li7 Li 0.51536 0.87843 0.74889 1.00000
Li8 Li 0.51463 0.62208 0.74497 1.00000
Li9 Li 0.48464 0.87843 0.25111 1.00000
Li10 Li 0.50000 0.13247 0.00000 1.00000
Li11 Li 0.48770 0.37441 0.75610 1.00000
Li12 Li 0.51188 0.12636 0.24823 1.00000
Li13 Li 0.48812 0.12636 0.75177 1.00000
Li14 Li 0.50000 0.12339 0.50000 1.00000
Li15 Li 0.51230 0.37441 0.24390 1.00000
Li16 Li 0.50000 0.62617 0.50000 1.00000
Li17 Li 0.48537 0.62208 0.25503 1.00000
Li18 Li 0.00000 0.86753 0.00000 1.00000
Li19 Li 0.01536 0.12157 0.25111 1.00000
Li20 Li 0.98464 0.12157 0.74889 1.00000
Li21 Li 0.00000 0.87661 0.50000 1.00000
Li22 Li 0.00000 0.63215 0.00000 1.00000
Li23 Li 0.98770 0.62559 0.24390 1.00000
Li24 Li 0.00000 0.37383 0.50000 1.00000
Mn1 Mn 0.50000 0.87501 0.00000 1.00000
Mn2 Mn 0.50000 0.87450 0.50000 1.00000
Mn3 Mn 0.50000 0.37534 0.50000 1.00000
Mn4 Mn 0.50000 0.62466 0.00000 1.00000
Mn5 Mn 0.00000 0.12499 0.00000 1.00000
Mn6 Mn 0.00000 0.12550 0.50000 1.00000
Mn7 Mn 0.00000 0.37534 0.00000 1.00000
Mn8 Mn 0.00000 0.62466 0.50000 1.00000
P1 P 0.29025 0.74980 0.88530 1.00000
P2 P 0.24155 0.74899 0.38389 1.00000
P3 P 0.20975 0.25020 0.88530 1.00000
P4 P 0.25845 0.25101 0.38389 1.00000
P5 P 0.25000 0.00000 0.10700 1.00000
P6 P 0.25000 0.00000 0.61732 1.00000
P7 P 0.25000 0.50000 0.10750 1.00000
P8 P 0.25000 0.50000 0.61561 1.00000
P9 P 0.70975 0.74980 0.11470 1.00000
P10 P 0.75000 0.00000 0.89300 1.00000
P11 P 0.75845 0.74899 0.61611 1.00000
P12 P 0.75000 0.00000 0.38268 1.00000
P13 P 0.79025 0.25020 0.11470 1.00000
P14 P 0.75000 0.50000 0.89250 1.00000
P15 P 0.74155 0.25101 0.61611 1.00000
P16 P 0.75000 0.50000 0.38439 1.00000
