Ba(CoN)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029457 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Ba(CoN)2

MP-ID

mp-1029457

Elements

Sites

Density

5.6880

g/cm³

Volume

165.36

Å³

Cell a

6.2293

Cell b

6.0375

Cell c

9.0728

α Angle

90.00

β Angle

43.26

γ Angle

61.01

Space Group

I4/mcm

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
19.57	4.5364	1.2	(1,0,2)
20.81	4.2691	6.2	(0,1,0)
20.81	4.2691	6.2	(1,1,0)
28.71	3.1089	100.0	(1,1,2)
29.59	3.0187	6.8	(1,0,0)
29.59	3.0187	6.8	(1,2,0)
34.66	2.5879	9.9	(0,1,1)
34.66	2.5879	6.0	(2,1,1)
35.73	2.5132	26.2	(0,0,2)
35.73	2.5132	8.7	(0,2,-2)
39.74	2.2682	21.2	(2,0,4)
42.34	2.1346	4.3	(0,2,0)
42.34	2.1346	4.3	(2,2,0)
45.01	2.0141	6.8	(2,2,3)
45.27	2.0030	2.6	(2,1,4)
47.05	1.9314	2.6	(1,2,2)
47.05	1.9314	2.6	(1,-2,2)
47.05	1.9314	5.1	(1,2,-2)
47.63	1.9092	6.9	(1,-1,0)
47.63	1.9092	13.9	(1,3,0)
47.63	1.9092	6.9	(2,3,0)
50.32	1.8134	1.6	(1,0,4)
50.32	1.8134	4.9	(3,2,4)
51.96	1.7597	1.8	(0,1,2)

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Energy Properties

Formation Energy/atom

-0.49947

eV/atom

Energy/atom

-7.07194

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6106

eV/atom

Volume/atom

16.54

Å³

c/a Ratio

1.4565

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

94.162

GPa

G_VRH

35.797

GPa

Young's Modulus E

95.313

GPa

Poisson Ratio ν

0.331

Pugh Ratio K/G

2.630

Vickers Hardness Est.

2.231

GPa

Ductility

Brittle

Anisotropy

7.950

Lame λ

70.297

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.400

Element Family

3d-TM

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

0.4870

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.583%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8146

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.793

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Co-rich Multi-Component

Matrix Element

Co · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

7.9500

Homogeneous Poisson ν

0.3310

Debye Temperature

410.0

Sound Velocity

2,813.5

m/s

Homogeneity

0.3310

Related Tasks

Related computation task IDs (5)

aaadojci aaadulvo aaaekvdf aaaepzdw aaafbfeo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029457

Reference Citation

The crystal structure and related material properties of Ba(CoN)2 were obtained from the Materials Project database (MP-ID: mp-1029457, 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_Ba(CoN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22932233
_cell_length_b   6.03746440
_cell_length_c   9.07281078
_cell_angle_alpha   89.99999868
_cell_angle_beta   43.26144105
_cell_angle_gamma   61.01371210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(CoN)2
_chemical_formula_sum   'Ba2 Co4 N4'
_cell_volume   165.35642461
_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
  Ba  Ba0  1  -0.00000000  0.00000000  0.25000000  1.0
  Ba  Ba1  1  -0.00000000  0.00000000  0.75000000  1.0
  Co  Co2  1  0.73575406  0.50000000  0.63212197  1.0
  Co  Co3  1  0.26424594  0.50000000  0.36787803  1.0
  Co  Co4  1  0.26424594  0.23575406  0.86787803  1.0
  Co  Co5  1  0.73575406  0.76424594  0.13212197  1.0
  N  N6  1  0.67228368  0.50000000  0.16385716  1.0
  N  N7  1  0.32771632  0.50000000  0.83614284  1.0
  N  N8  1  0.32771632  0.17228368  0.33614284  1.0
  N  N9  1  0.67228368  0.82771632  0.66385716  1.0

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