Ca3CoN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029610 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Ca3CoN3

MP-ID

mp-1029610

Elements

Sites

Density

3.3225

g/cm³

Volume

221.10

Å³

Cell a

7.1659

Cell b

7.1659

Cell c

4.9718

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
14.27	6.2058	50.5	(1,0,-1,0)
22.92	3.8801	39.0	(1,0,-1,1)
28.77	3.1029	28.3	(2,0,-2,0)
30.76	2.9068	46.9	(2,-1,-1,1)
34.06	2.6323	100.0	(2,0,-2,1)
36.13	2.4859	72.7	(0,0,0,2)
38.38	2.3456	52.2	(3,-1,-2,0)
39.03	2.3076	7.5	(1,0,-1,2)
42.62	2.1214	27.1	(3,-1,-2,1)
43.76	2.0686	37.1	(3,0,-3,0)
46.83	1.9401	13.4	(2,0,-2,2)
50.98	1.7915	3.5	(4,-2,-2,0)
53.22	1.7212	15.5	(4,-1,-3,0)
53.73	1.7060	33.4	(3,-1,-2,2)
54.44	1.6854	4.0	(4,-2,-2,1)
56.59	1.6265	6.5	(4,-1,-3,1)
57.56	1.6011	2.4	(1,0,-1,3)
58.00	1.5901	29.4	(3,0,-3,2)
59.59	1.5515	4.8	(4,0,-4,0)
61.67	1.5042	6.3	(2,-1,-1,3)
62.74	1.4810	1.3	(4,0,-4,1)
63.66	1.4618	15.0	(2,0,-2,3)
64.07	1.4534	3.4	(4,-2,-2,2)
65.57	1.4237	6.7	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.84906

eV/atom

Energy/atom

-9.66840

eV/atom

Energy above Hull

0.0031

eV/atom

Uncorrected Energy

-6.0974

eV/atom

Volume/atom

15.79

Å³

c/a Ratio

0.6938

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2901

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010360

μB/Å³

Elastic Properties

K_VRH

79.531

GPa

G_VRH

45.005

GPa

Young's Modulus E

113.589

GPa

Poisson Ratio ν

0.262

Pugh Ratio K/G

1.767

Vickers Hardness Est.

6.525

GPa

Ductility

Brittle

Anisotropy

0.070

Lame λ

49.528

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.0664

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.109%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9456

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-95.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.493

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0700

Homogeneous Poisson ν

0.2620

Debye Temperature

485.4

Sound Velocity

4,091.8

m/s

Homogeneity

0.2620

Related Tasks

Related computation task IDs (3)

aaacgpdq aaaduxso aaaecjur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029610

Reference Citation

The crystal structure and related material properties of Ca3CoN3 were obtained from the Materials Project database (MP-ID: mp-1029610, 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_Ca3CoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16589019
_cell_length_b   7.16589019
_cell_length_c   4.97176100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000175
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3CoN3
_chemical_formula_sum   'Ca6 Co2 N6'
_cell_volume   221.09614218
_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  0.91514800  0.63836500  0.25000000  1.0
  Ca  Ca1  1  0.72321700  0.08485200  0.25000000  1.0
  Ca  Ca2  1  0.36163500  0.27678300  0.25000000  1.0
  Ca  Ca3  1  0.08485200  0.36163500  0.75000000  1.0
  Ca  Ca4  1  0.27678300  0.91514800  0.75000000  1.0
  Ca  Ca5  1  0.63836500  0.72321700  0.75000000  1.0
  Co  Co6  1  0.66666700  0.33333300  0.75000000  1.0
  Co  Co7  1  0.33333300  0.66666700  0.25000000  1.0
  N  N8  1  0.89604200  0.59502000  0.75000000  1.0
  N  N9  1  0.69897800  0.10395800  0.75000000  1.0
  N  N10  1  0.40498000  0.30102200  0.75000000  1.0
  N  N11  1  0.10395800  0.40498000  0.25000000  1.0
  N  N12  1  0.30102200  0.89604200  0.25000000  1.0
  N  N13  1  0.59502000  0.69897800  0.25000000  1.0

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