Ca2CoN2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029532 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ca2CoN2

MP-ID

mp-1029532

Elements

Sites

Density

3.5625

g/cm³

Volume

77.89

Å³

Cell a

3.5547

Cell b

5.0269

Cell c

6.6568

α Angle

90.00

β Angle

105.48

γ Angle

135.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.37	6.1642	13.4	(0,0,1)
26.09	3.4156	14.1	(1,-1,0)
26.09	3.4155	14.1	(1,-1,-1)
28.97	3.0821	3.1	(0,0,2)
33.33	2.6885	100.0	(1,-1,1)
33.33	2.6884	100.0	(0,1,-2)
35.72	2.5137	86.3	(1,0,-1)
35.72	2.5135	86.2	(1,-2,0)
38.68	2.3276	1.4	(1,0,0)
38.69	2.3275	1.4	(1,0,-2)
38.69	2.3274	2.8	(1,-2,1)
44.07	2.0547	36.7	(0,0,3)
44.73	2.0260	5.6	(1,-1,2)
44.73	2.0260	5.6	(0,1,-3)
51.41	1.7774	26.8	(2,-2,-1)
51.41	1.7774	26.8	(0,2,-1)
53.67	1.7078	1.1	(2,-2,0)
53.67	1.7078	1.1	(2,-2,-2)
57.97	1.5909	14.8	(1,0,2)
57.97	1.5908	14.8	(1,0,-4)
57.97	1.5908	29.5	(1,-2,3)
58.54	1.5767	1.1	(2,-1,-1)
58.54	1.5767	1.1	(2,-1,-2)
58.55	1.5766	1.1	(2,-3,0)

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Energy Properties

Formation Energy/atom

-0.83379

eV/atom

Energy/atom

-9.94745

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.9475

eV/atom

Volume/atom

15.58

Å³

c/a Ratio

1.8727

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9922

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.038420

μB/Å³

Elastic Properties

K_VRH

74.548

GPa

G_VRH

47.916

GPa

Young's Modulus E

118.384

GPa

Poisson Ratio ν

0.235

Pugh Ratio K/G

1.556

Vickers Hardness Est.

8.469

GPa

Ductility

Ductile

Anisotropy

0.207

Lame λ

42.604

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0832

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.910%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9140

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-86.955

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2070

Homogeneous Poisson ν

0.2350

Debye Temperature

484.4

Sound Velocity

4,064.7

m/s

Homogeneity

0.2350

Related Tasks

Related computation task IDs (5)

aaadmerb aaadwbhz aaaelqgm aaaeslcz aaafsgxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029532

Reference Citation

The crystal structure and related material properties of Ca2CoN2 were obtained from the Materials Project database (MP-ID: mp-1029532, 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_Ca2CoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55471290
_cell_length_b   5.02690357
_cell_length_c   6.65683076
_cell_angle_alpha   90.00000222
_cell_angle_beta   105.48445995
_cell_angle_gamma   134.99749969
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoN2
_chemical_formula_sum   'Ca2 Co1 N2'
_cell_volume   77.89027317
_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  0.68924921  0.34462411  0.18926345  1.0
  Ca  Ca1  1  0.31075079  0.65537589  0.81073655  1.0
  Co  Co2  1  0.00000000  -0.00000000  0.50000000  1.0
  N  N3  1  0.28798551  0.14399176  0.78802245  1.0
  N  N4  1  0.71201449  0.85600824  0.21197755  1.0

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