LaMnN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989589 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

LaMnN3

MP-ID

mp-989589

Elements

Sites

Density

5.6095

g/cm³

Volume

139.64

Å³

Cell a

5.9077

Cell b

5.9077

Cell c

7.0305

α Angle

61.82

β Angle

61.82

γ Angle

41.24

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
14.59	6.0698	3.0	(0,0,1)
18.59	4.7738	28.4	(1,1,0)
23.32	3.8143	38.0	(1,0,0)
24.94	3.5700	42.2	(1,0,1)
25.63	3.4754	22.4	(1,1,2)
29.43	3.0349	54.2	(0,0,2)
30.08	2.9710	100.0	(1,0,-1)
32.45	2.7587	66.1	(2,1,1)
32.66	2.7419	38.5	(2,2,1)
33.83	2.6493	3.7	(1,0,2)
34.12	2.6281	21.3	(2,2,2)
35.51	2.5278	4.1	(2,1,0)
35.99	2.4955	14.2	(2,1,2)
37.69	2.3869	12.2	(2,2,0)
41.46	2.1778	16.1	(2,2,3)
41.60	2.1712	8.6	(1,0,-2)
42.61	2.1219	5.7	(1,1,-2)
43.50	2.0804	26.3	(1,-1,0)
43.98	2.0590	27.4	(2,1,-1)
44.77	2.0242	41.6	(2,1,3)
46.12	1.9680	1.9	(1,-1,1)
46.37	1.9583	6.9	(1,0,3)
46.90	1.9373	7.0	(3,2,2)
47.42	1.9171	2.5	(3,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.84212

eV/atom

Energy/atom

-15.20500

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2050

eV/atom

Volume/atom

13.96

Å³

c/a Ratio

1.1901

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9420

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028230

μB/Å³

Elastic Properties

Elastic data not available

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

0.574

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadofwa aaadvwih aaaeqivd aaafbgaa aaafzzpb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989589

Reference Citation

The crystal structure and related material properties of LaMnN3 were obtained from the Materials Project database (MP-ID: mp-989589, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LaMnN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90769846
_cell_length_b   5.90769846
_cell_length_c   7.03046776
_cell_angle_alpha   61.81864170
_cell_angle_beta   61.81864170
_cell_angle_gamma   41.23690212
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnN3
_chemical_formula_sum   'La2 Mn2 N6'
_cell_volume   139.64132123
_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  0.27762373  0.27762373  0.25269659  1.0
  La  La1  1  0.72237627  0.72237627  0.74730341  1.0
  Mn  Mn2  1  0.54177932  0.54177932  0.31128821  1.0
  Mn  Mn3  1  0.45822068  0.45822068  0.68871179  1.0
  N  N4  1  0.93192742  0.23584199  0.12391363  1.0
  N  N5  1  0.65116121  0.65116121  0.45574218  1.0
  N  N6  1  0.06807258  0.76415801  0.87608637  1.0
  N  N7  1  0.76415801  0.06807258  0.87608637  1.0
  N  N8  1  0.34883879  0.34883879  0.54425782  1.0
  N  N9  1  0.23584199  0.93192742  0.12391363  1.0

Get direct link