Basic Information
Formula
LaMn2Ni3
MP-ID
mp-1025065
Elements
3
Sites
6
Density
7.5542
g/cm³
Volume
93.39
ų
Cell a
5.1943
Å
Cell b
5.1943
Å
Cell c
3.9970
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.24 | 3.9970 | 2.5 | (0,0,0,1) |
| 29.90 | 2.9879 | 52.9 | (1,0,-1,1) |
| 34.54 | 2.5971 | 28.7 | (2,-1,-1,0) |
| 40.09 | 2.2492 | 43.0 | (2,0,-2,0) |
| 41.46 | 2.1778 | 100.0 | (2,-1,-1,1) |
| 45.38 | 1.9985 | 25.5 | (0,0,0,2) |
| 46.32 | 1.9601 | 9.2 | (2,0,-2,1) |
| 58.25 | 1.5838 | 12.1 | (2,-1,-1,2) |
| 59.04 | 1.5646 | 5.1 | (2,1,-3,1) |
| 59.04 | 1.5646 | 10.3 | (3,-1,-2,1) |
| 61.88 | 1.4995 | 5.0 | (3,0,-3,0) |
| 62.13 | 1.4940 | 22.6 | (2,0,-2,2) |
| 66.61 | 1.4039 | 22.8 | (3,0,-3,1) |
| 72.84 | 1.2986 | 17.1 | (4,-2,-2,0) |
| 74.24 | 1.2775 | 3.9 | (1,0,-1,3) |
| 80.00 | 1.1994 | 4.7 | (3,0,-3,2) |
| 80.68 | 1.1910 | 2.1 | (3,1,-4,1) |
| 80.68 | 1.1910 | 4.2 | (4,-1,-3,1) |
| 81.13 | 1.1854 | 12.8 | (2,-1,-1,3) |
| 84.52 | 1.1463 | 1.1 | (2,0,-2,3) |
| 86.55 | 1.1246 | 2.9 | (4,0,-4,0) |
| 86.55 | 1.1246 | 1.5 | (4,-4,0,0) |
Energy Properties
Formation Energy/atom
-0.16123
eV/atom
Energy/atom
-6.92797
eV/atom
Energy above Hull
0.0557
eV/atom
Uncorrected Energy
-6.9280
eV/atom
Volume/atom
15.57
ų
c/a Ratio
0.7695
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.8334
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.083880
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.7846
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.036%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2958
smaller = more stable mixing
VEC
7.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.818
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025065
Reference Citation
The crystal structure and related material properties of LaMn2Ni3 were obtained from the Materials Project database (MP-ID: mp-1025065, 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_LaMn2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19425184
_cell_length_b 5.19425184
_cell_length_c 3.99697300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999795
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMn2Ni3
_chemical_formula_sum 'La1 Mn2 Ni3'
_cell_volume 93.39160942
_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
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.33333300 0.66666700 0.00000000 1.0
Mn Mn2 1 0.66666700 0.33333300 0.00000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1.0
