CaMoN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989401 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

CaMoN3

MP-ID

mp-989401

Elements

Sites

Density

4.4036

g/cm³

Volume

134.27

Å³

Cell a

3.5353

Cell b

4.2958

Cell c

8.8414

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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
10.00	8.8414	100.0	(0,0,1)
23.02	3.8638	5.2	(0,1,1)
25.19	3.5353	15.2	(1,0,0)
27.17	3.2826	37.7	(1,0,1)
28.98	3.0808	60.6	(0,1,2)
30.33	2.9471	2.1	(0,0,3)
32.43	2.7610	21.5	(1,0,2)
34.38	2.6083	33.4	(1,1,1)
36.99	2.4302	19.1	(0,1,3)
38.77	2.3226	7.3	(1,1,2)
39.82	2.2637	12.7	(1,0,3)
40.82	2.2104	5.8	(0,0,4)
42.07	2.1479	20.2	(0,2,0)
43.35	2.0872	8.7	(0,2,1)
45.28	2.0027	13.3	(1,1,3)
48.58	1.8742	7.6	(1,0,4)
49.67	1.8356	2.7	(1,2,0)
50.80	1.7973	17.6	(1,2,1)
51.69	1.7683	8.5	(0,0,5)
51.71	1.7676	12.3	(2,0,0)
52.82	1.7333	3.1	(2,0,1)
53.33	1.7178	13.8	(1,1,4)
54.10	1.6953	5.5	(1,2,2)
58.35	1.5815	4.6	(1,0,5)

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Energy Properties

Formation Energy/atom

-0.74538

eV/atom

Energy/atom

-8.31860

eV/atom

Energy above Hull

0.0469

eV/atom

Uncorrected Energy

-8.1020

eV/atom

Volume/atom

13.43

Å³

c/a Ratio

2.5009

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008200

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

0.0739

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.773%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8038

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-89.795

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadoiwv aaadvwfc aaadxggv aaaeqhkp aaafbfnu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989401

Reference Citation

The crystal structure and related material properties of CaMoN3 were obtained from the Materials Project database (MP-ID: mp-989401, 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…

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Raw CIF Data

# generated using pymatgen
data_CaMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53527100
_cell_length_b   4.29575700
_cell_length_c   8.84143300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMoN3
_chemical_formula_sum   'Ca2 Mo2 N6'
_cell_volume   134.27188237
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.81560700  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.19103800  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.61205100  1.0
  Mo  Mo3  1  0.00000000  0.50000000  0.40453400  1.0
  N  N4  1  0.00000000  0.00000000  0.39092300  1.0
  N  N5  1  0.50000000  0.50000000  0.31468100  1.0
  N  N6  1  0.00000000  0.64312700  0.02431800  1.0
  N  N7  1  0.00000000  0.50000000  0.62417400  1.0
  N  N8  1  0.50000000  0.00000000  0.70308700  1.0
  N  N9  1  0.00000000  0.35687300  0.02431800  1.0

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