LaMnN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-989554 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LaMnN3

MP-ID

mp-989554

Elements

Sites

Density

5.9623

g/cm³

Volume

131.38

Å³

Cell a

6.4302

Cell b

6.4302

Cell c

5.3272

α Angle

90.00

β Angle

90.00

γ Angle

143.38

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
22.15	4.0138	27.8	(1,-1,1)
23.19	3.8354	8.1	(1,0,0)
28.68	3.1126	100.0	(1,0,1)
29.26	3.0523	42.8	(2,-2,0)
31.20	2.8671	44.6	(2,-1,0)
33.65	2.6636	51.6	(0,0,2)
33.85	2.6484	2.4	(2,-2,1)
35.56	2.5247	91.2	(2,-1,1)
41.27	2.1878	11.4	(1,0,2)
44.87	2.0199	20.2	(1,1,0)
45.18	2.0069	35.2	(2,-2,2)
46.54	1.9514	17.6	(2,-1,2)
46.69	1.9454	18.4	(3,-2,1)
47.85	1.9009	15.9	(3,-3,1)
50.59	1.8043	13.0	(2,0,1)
53.76	1.7051	3.3	(1,-1,3)
54.47	1.6845	16.2	(3,-1,0)
57.16	1.6114	14.7	(1,0,3)
57.24	1.6095	15.1	(1,1,2)
57.37	1.6061	4.4	(3,-1,1)
57.56	1.6013	8.6	(4,-3,0)
60.36	1.5335	13.5	(4,-3,1)
60.68	1.5262	3.2	(4,-4,0)
61.42	1.5096	17.2	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.82855

eV/atom

Energy/atom

-15.19142

eV/atom

Energy above Hull

0.0136

eV/atom

Uncorrected Energy

-8.4992

eV/atom

Volume/atom

13.14

Å³

c/a Ratio

0.8285

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

135.546

GPa

G_VRH

49.111

GPa

Young's Modulus E

131.457

GPa

Poisson Ratio ν

0.338

Pugh Ratio K/G

2.760

Vickers Hardness Est.

2.950

GPa

Ductility

Brittle

Anisotropy

1.103

Lame λ

102.805

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0560

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.237%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8521

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-81.931

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.565

Family

Interstitial Alloy

Matrix Element

N · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1030

Homogeneous Poisson ν

0.3380

Debye Temperature

406.4

Sound Velocity

3,221.8

m/s

Homogeneity

0.3380

Related Tasks

Related computation task IDs (5)

aaadcgyk aaadpead aaadvqvp aaaeqayz aaafbhap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989554

Reference Citation

The crystal structure and related material properties of LaMnN3 were obtained from the Materials Project database (MP-ID: mp-989554, 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_LaMnN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43016100
_cell_length_b   6.43016100
_cell_length_c   5.32719700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.38293829
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnN3
_chemical_formula_sum   'La2 Mn2 N6'
_cell_volume   131.37920391
_cell_formula_units_Z   2
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  0.36949900  0.63050100  0.25000000  1.0
  La  La1  1  0.63050100  0.36949900  0.75000000  1.0
  Mn  Mn2  1  0.90659200  0.09340800  0.75000000  1.0
  Mn  Mn3  1  0.09340800  0.90659200  0.25000000  1.0
  N  N4  1  0.46592100  0.85201700  0.75000000  1.0
  N  N5  1  0.14798300  0.53407900  0.75000000  1.0
  N  N6  1  0.00000000  0.00000000  0.00000000  1.0
  N  N7  1  0.53407900  0.14798300  0.25000000  1.0
  N  N8  1  0.85201700  0.46592100  0.25000000  1.0
  N  N9  1  0.00000000  0.00000000  0.50000000  1.0

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