Ca3AsN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1013543 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3AsN

MP-ID

mp-1013543

Elements

Sites

Density

2.1918

g/cm³

Volume

158.47

Å³

Cell a

5.4114

Cell b

5.4114

Cell c

5.4114

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
16.38	5.4114	100.0	(1,0,0)
23.25	3.8265	18.8	(1,1,0)
28.57	3.1243	13.2	(1,1,1)
33.11	2.7057	74.2	(2,0,0)
37.15	2.4201	51.0	(2,1,0)
40.85	2.2092	8.2	(2,1,1)
47.52	1.9132	49.7	(2,2,0)
50.60	1.8038	26.0	(2,2,1)
53.55	1.7112	3.6	(3,1,0)
56.39	1.6316	3.7	(3,1,1)
59.14	1.5622	16.3	(2,2,2)
61.81	1.5009	11.3	(3,2,0)
64.42	1.4463	4.1	(3,2,1)
69.48	1.3529	7.3	(4,0,0)
71.94	1.3125	14.4	(3,2,2)
74.37	1.2755	2.0	(3,3,0)
76.77	1.2415	1.1	(3,3,1)
79.15	1.2100	19.7	(4,2,0)
81.51	1.1809	10.2	(4,2,1)
83.86	1.1537	1.0	(3,3,2)
88.52	1.1046	14.9	(4,2,2)

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Energy Properties

Formation Energy/atom

0.03980

eV/atom

Energy/atom

-8.95044

eV/atom

Energy above Hull

1.3321

eV/atom

Uncorrected Energy

-3.5640

eV/atom

Volume/atom

31.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.200

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

0.1263

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.000%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8343

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.257

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.334

Family

Interstitial Alloy

Matrix Element

Ca · 0.600

Related Tasks

Related computation task IDs (5)

aaadehdf aaadomwp aaadwcgc aaaepbvb aaafbobt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013543

Reference Citation

The crystal structure and related material properties of Ca3AsN were obtained from the Materials Project database (MP-ID: mp-1013543, 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_Ca3AsN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41143000
_cell_length_b   5.41143000
_cell_length_c   5.41143000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3AsN
_chemical_formula_sum   'Ca3 As1 N1'
_cell_volume   158.46601434
_cell_formula_units_Z   1
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  0.00000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.00000000  1.0
  As  As3  1  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.00000000  0.00000000  0.00000000  1.0

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