Basic Information
Formula
LiMnSe2
MP-ID
mp-10231
Elements
3
Sites
4
Density
4.0217
g/cm³
Volume
90.75
ų
Cell a
3.9934
Å
Cell b
3.9934
Å
Cell c
6.5712
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.47 | 6.5712 | 18.7 | (0,0,0,1) |
| 25.76 | 3.4584 | 61.5 | (1,0,-1,0) |
| 27.14 | 3.2856 | 31.3 | (0,0,0,2) |
| 29.18 | 3.0604 | 100.0 | (1,0,-1,1) |
| 37.77 | 2.3820 | 28.7 | (1,0,-1,2) |
| 41.21 | 2.1904 | 1.1 | (0,0,0,3) |
| 45.42 | 1.9967 | 47.9 | (2,-1,-1,0) |
| 47.60 | 1.9105 | 4.1 | (2,-1,-1,1) |
| 49.24 | 1.8505 | 54.2 | (1,0,-1,3) |
| 52.95 | 1.7292 | 7.8 | (2,0,-2,0) |
| 53.72 | 1.7063 | 27.1 | (2,-1,-1,2) |
| 54.90 | 1.6723 | 16.4 | (2,0,-2,1) |
| 55.97 | 1.6428 | 2.5 | (0,0,0,4) |
| 60.50 | 1.5302 | 6.9 | (2,0,-2,2) |
| 62.60 | 1.4839 | 4.3 | (1,0,-1,4) |
| 62.99 | 1.4756 | 1.6 | (2,-1,-1,3) |
| 69.22 | 1.3572 | 18.9 | (2,0,-2,3) |
| 72.28 | 1.3072 | 6.0 | (3,-1,-2,0) |
| 73.93 | 1.2820 | 13.6 | (3,-1,-2,1) |
| 74.85 | 1.2686 | 6.5 | (2,-1,-1,4) |
| 77.73 | 1.2285 | 8.9 | (1,0,-1,5) |
| 78.80 | 1.2146 | 6.3 | (3,-1,-2,2) |
| 80.67 | 1.1910 | 2.1 | (2,0,-2,4) |
| 83.94 | 1.1528 | 7.7 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-0.94797
eV/atom
Energy/atom
-12.37126
eV/atom
Energy above Hull
0.1125
eV/atom
Uncorrected Energy
-5.0827
eV/atom
Volume/atom
22.69
ų
c/a Ratio
1.6455
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9996
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.044070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.434
Family
Se-rich Multi-Component
Matrix Element
Se · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10231
Reference Citation
The crystal structure and related material properties of LiMnSe2 were obtained from the Materials Project database (MP-ID: mp-10231, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_LiMnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99342209
_cell_length_b 3.99342209
_cell_length_c 6.57119100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000143
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnSe2
_chemical_formula_sum 'Li1 Mn1 Se2'
_cell_volume 90.75386867
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.82270000 1.0
Mn Mn1 1 0.33333300 0.66666700 0.34164600 1.0
Se Se2 1 0.33333300 0.66666700 0.99059500 1.0
Se Se3 1 0.66666700 0.33333300 0.49325900 1.0
