NdMoN2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295841 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

NdMoN2

MP-ID

mp-3295841

Elements

Sites

Density

8.4708

g/cm³

Volume

210.30

Å³

Cell a

3.2996

Cell b

5.8985

Cell c

10.8051

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
22.31	3.9840	4.3	(0,1,2)
28.28	3.1557	4.9	(1,0,1)
29.05	3.0740	21.8	(0,1,3)
30.31	2.9493	15.6	(0,2,0)
31.44	2.8452	22.2	(0,2,1)
32.17	2.7825	9.7	(1,1,1)
33.16	2.7013	18.0	(0,0,4)
35.32	2.5412	100.0	(1,1,2)
36.59	2.4560	4.8	(0,1,4)
39.49	2.2819	12.9	(0,2,3)
40.09	2.2492	10.2	(1,1,3)
41.05	2.1989	3.7	(1,2,0)
41.93	2.1547	1.1	(1,2,1)
44.48	2.0367	5.8	(1,2,2)
44.66	2.0291	2.7	(0,1,5)
45.54	1.9920	9.9	(0,2,4)
48.51	1.8768	2.3	(1,2,3)
49.32	1.8476	1.9	(0,3,2)
50.48	1.8078	13.8	(1,0,5)
52.50	1.7432	4.6	(0,2,5)
52.98	1.7285	2.1	(1,1,5)
53.75	1.7053	2.1	(1,2,4)
55.03	1.6688	18.9	(1,3,1)
55.72	1.6498	10.8	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.15752

eV/atom

Energy/atom

-19.59439

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.5944

eV/atom

Volume/atom

13.14

Å³

c/a Ratio

3.2747

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1011

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.191%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7830

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-92.312

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (1)

aaahfnnd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295841

Reference Citation

The crystal structure and related material properties of NdMoN2 were obtained from the Materials Project database (MP-ID: mp-3295841, 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_NdMoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29958736
_cell_length_b   5.89854059
_cell_length_c   10.80512997
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdMoN2
_chemical_formula_sum   'Nd4 Mo4 N8'
_cell_volume   210.29754313
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.25000000  0.57900349  0.85435388  1.0
  Nd  Nd1  1  0.75000000  0.42099651  0.14564612  1.0
  Nd  Nd2  1  0.75000000  0.92099651  0.35435388  1.0
  Nd  Nd3  1  0.25000000  0.07900349  0.64564612  1.0
  Mo  Mo4  1  0.25000000  0.94289593  0.08986452  1.0
  Mo  Mo5  1  0.75000000  0.05710407  0.91013548  1.0
  Mo  Mo6  1  0.75000000  0.55710407  0.58986452  1.0
  Mo  Mo7  1  0.25000000  0.44289593  0.41013548  1.0
  N  N8  1  0.25000000  0.65940183  0.25766159  1.0
  N  N9  1  0.75000000  0.34059817  0.74233841  1.0
  N  N10  1  0.75000000  0.84059817  0.75766159  1.0
  N  N11  1  0.25000000  0.15940183  0.24233841  1.0
  N  N12  1  0.25000000  0.74424076  0.51261962  1.0
  N  N13  1  0.75000000  0.25575924  0.48738038  1.0
  N  N14  1  0.75000000  0.75575924  0.01261962  1.0
  N  N15  1  0.25000000  0.24424076  0.98738038  1.0

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