BaCrN2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029770 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

BaCrN2

MP-ID

mp-1029770

Elements

Sites

Density

5.4456

g/cm³

Volume

265.09

Å³

Cell a

6.4682

Cell b

6.4682

Cell c

7.8234

α Angle

90.00

β Angle

90.00

γ Angle

125.91

Space Group

Cmce

Point Group

mmm

Crystal System

Orthorhombic

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
19.13	4.6390	1.3	(1,-1,1)
20.40	4.3529	6.2	(1,0,1)
22.73	3.9117	17.4	(0,0,2)
27.56	3.2362	8.3	(1,-1,2)
28.48	3.1343	43.9	(1,0,2)
30.04	2.9743	100.0	(2,-1,1)
30.39	2.9408	45.1	(1,1,0)
31.05	2.8805	10.8	(2,-2,0)
33.14	2.7031	13.9	(2,-2,1)
36.16	2.4841	6.9	(2,-1,2)
36.16	2.4838	4.9	(2,0,1)
37.87	2.3757	19.0	(1,-1,3)
38.29	2.3506	16.1	(1,1,2)
38.56	2.3345	14.9	(1,0,3)
38.83	2.3195	5.0	(2,-2,2)
41.49	2.1764	3.3	(2,0,2)
43.75	2.0692	3.8	(3,-2,1)
44.00	2.0578	5.1	(3,-1,0)
44.74	2.0255	1.7	(2,-1,3)
45.58	1.9901	6.5	(3,-1,1)
47.00	1.9332	8.1	(2,-2,3)
47.34	1.9203	3.0	(3,-3,0)
48.39	1.8812	1.5	(3,-2,2)
48.83	1.8650	1.8	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.98478

eV/atom

Energy/atom

-8.04693

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.8664

eV/atom

Volume/atom

16.57

Å³

c/a Ratio

1.2095

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1588

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.426%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9235

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (3)

aaacgpkr aaaclsxg aaacylso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029770

Reference Citation

The crystal structure and related material properties of BaCrN2 were obtained from the Materials Project database (MP-ID: mp-1029770, 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_BaCrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46819848
_cell_length_b   6.46819848
_cell_length_c   7.82344300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   125.91374281
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrN2
_chemical_formula_sum   'Ba4 Cr4 N8'
_cell_volume   265.09193680
_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
  Ba  Ba0  1  0.84116900  0.15883100  0.55974100  1.0
  Ba  Ba1  1  0.15883100  0.84116900  0.44025900  1.0
  Ba  Ba2  1  0.65883100  0.34116900  0.05974100  1.0
  Ba  Ba3  1  0.34116900  0.65883100  0.94025900  1.0
  Cr  Cr4  1  0.55094500  0.44905500  0.63550100  1.0
  Cr  Cr5  1  0.44905500  0.55094500  0.36449900  1.0
  Cr  Cr6  1  0.94905500  0.05094500  0.13550100  1.0
  Cr  Cr7  1  0.05094500  0.94905500  0.86449900  1.0
  N  N8  1  0.89351800  0.10648200  0.91078700  1.0
  N  N9  1  0.10648200  0.89351800  0.08921300  1.0
  N  N10  1  0.60648200  0.39351800  0.41078700  1.0
  N  N11  1  0.39351800  0.60648200  0.58921300  1.0
  N  N12  1  0.34265100  0.15734900  0.75000000  1.0
  N  N13  1  0.15734900  0.34265100  0.25000000  1.0
  N  N14  1  0.65734900  0.84265100  0.25000000  1.0
  N  N15  1  0.84265100  0.65734900  0.75000000  1.0

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