Ca2MoN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029689 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ca2MoN3

MP-ID

mp-1029689

Elements

Sites

Density

4.1404

g/cm³

Volume

349.91

Å³

Cell a

6.0175

Cell b

6.0175

Cell c

11.9718

α Angle

87.31

β Angle

87.31

γ Angle

125.76

Space Group

C2/c

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
14.88	5.9541	25.1	(0,0,2)
16.55	5.3558	90.5	(1,-1,0)
18.24	4.8625	5.2	(1,0,0)
22.33	3.9819	24.4	(1,-1,2)
22.52	3.9477	72.3	(1,0,2)
24.68	3.6076	29.5	(1,0,-2)
27.68	3.2231	11.6	(1,0,3)
27.98	3.1891	5.6	(1,-1,3)
30.02	2.9771	34.5	(0,0,4)
30.35	2.9455	1.8	(1,0,-3)
30.43	2.9373	10.1	(2,-1,1)
31.27	2.8602	9.2	(2,-1,-1)
32.77	2.7329	85.1	(2,-1,2)
32.82	2.7286	100.0	(1,1,0)
33.46	2.6779	10.0	(2,-2,0)
33.83	2.6495	41.0	(1,0,4)
34.32	2.6127	8.9	(2,-2,1)
34.33	2.6121	82.1	(2,-1,-2)
34.73	2.5832	8.7	(1,1,2)
36.61	2.4545	2.4	(2,-1,3)
36.80	2.4423	30.5	(2,-2,2)
36.82	2.4413	54.3	(1,0,-4)
36.97	2.4312	14.4	(2,0,0)
37.65	2.3892	9.1	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.05043

eV/atom

Energy/atom

-7.69571

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.3476

eV/atom

Volume/atom

14.58

Å³

c/a Ratio

1.9895

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

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0760

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.420%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9126

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-98.048

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (2)

aaacgpif aaagazbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029689

Reference Citation

The crystal structure and related material properties of Ca2MoN3 were obtained from the Materials Project database (MP-ID: mp-1029689, 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_Ca2MoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01745077
_cell_length_b   6.01745077
_cell_length_c   11.97181071
_cell_angle_alpha   87.31115855
_cell_angle_beta   87.31115855
_cell_angle_gamma   125.75895073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MoN3
_chemical_formula_sum   'Ca8 Mo4 N12'
_cell_volume   349.90677112
_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
  Ca  Ca0  1  0.57022562  0.97760931  0.85705414  1.0
  Ca  Ca1  1  0.02239069  0.42977438  0.64294586  1.0
  Ca  Ca2  1  0.42977438  0.02239069  0.14294586  1.0
  Ca  Ca3  1  0.97760931  0.57022562  0.35705414  1.0
  Ca  Ca4  1  0.34803279  0.11974793  0.57607428  1.0
  Ca  Ca5  1  0.88025207  0.65196721  0.92392572  1.0
  Ca  Ca6  1  0.65196721  0.88025207  0.42392572  1.0
  Ca  Ca7  1  0.11974793  0.34803279  0.07607428  1.0
  Mo  Mo8  1  0.71626184  0.72121894  0.66605537  1.0
  Mo  Mo9  1  0.27878106  0.28373816  0.83394463  1.0
  Mo  Mo10  1  0.28373816  0.27878106  0.33394463  1.0
  Mo  Mo11  1  0.72121894  0.71626184  0.16605537  1.0
  N  N12  1  0.62564072  0.37435928  0.75000000  1.0
  N  N13  1  0.37435928  0.62564072  0.25000000  1.0
  N  N14  1  0.50831818  0.84594289  0.62492481  1.0
  N  N15  1  0.15405711  0.49168182  0.87507519  1.0
  N  N16  1  0.49168182  0.15405711  0.37507519  1.0
  N  N17  1  0.84594289  0.50831818  0.12492481  1.0
  N  N18  1  0.67234249  0.85130462  0.03627934  1.0
  N  N19  1  0.14869538  0.32765751  0.46372066  1.0
  N  N20  1  0.32765751  0.14869538  0.96372066  1.0
  N  N21  1  0.85130462  0.67234249  0.53627934  1.0
  N  N22  1  0.99620749  0.00379251  0.75000000  1.0
  N  N23  1  0.00379251  0.99620749  0.25000000  1.0

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