Ba2CrN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029843 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Ba2CrN3

MP-ID

mp-1029843

Elements

Sites

Density

5.5282

g/cm³

Volume

442.96

Å³

Cell a

6.5402

Cell b

6.5402

Cell c

12.9465

α Angle

90.00

β Angle

90.00

γ Angle

126.88

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
16.63	5.3310	1.5	(1,-1,1)
21.84	4.0688	30.4	(1,0,2)
25.65	3.4728	14.8	(1,-1,3)
26.78	3.3290	32.1	(1,0,3)
27.56	3.2366	36.5	(0,0,4)
28.36	3.1474	54.6	(2,-1,1)
30.56	2.9250	2.7	(2,-2,0)
30.57	2.9243	71.6	(1,1,0)
30.83	2.9007	100.0	(2,-1,2)
31.35	2.8531	22.6	(2,-2,1)
31.59	2.8321	5.4	(1,-1,4)
32.53	2.7524	26.4	(1,0,4)
33.62	2.6655	11.2	(2,-2,2)
33.63	2.6650	1.4	(1,1,2)
34.59	2.5935	7.3	(2,-1,3)
37.13	2.4213	13.1	(2,-2,3)
38.00	2.3677	24.9	(1,-1,5)
38.81	2.3206	1.7	(1,0,5)
39.32	2.2915	2.1	(2,-1,4)
40.32	2.2369	10.0	(2,0,3)
41.62	2.1701	1.2	(2,-2,4)
41.62	2.1698	29.8	(1,1,4)
43.77	2.0680	3.7	(3,-1,0)
44.36	2.0422	14.2	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.98460

eV/atom

Energy/atom

-7.40224

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.2217

eV/atom

Volume/atom

18.46

Å³

c/a Ratio

1.9795

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6706

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001510

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.2041

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9808

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (2)

aaacgpob aaadzqvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029843

Reference Citation

The crystal structure and related material properties of Ba2CrN3 were obtained from the Materials Project database (MP-ID: mp-1029843, 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_Ba2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54018626
_cell_length_b   6.54018626
_cell_length_c   12.94653600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   126.88081277
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrN3
_chemical_formula_sum   'Ba8 Cr4 N12'
_cell_volume   442.95717483
_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  0.56087900  0.43912100  0.64069600  1.0
  Ba  Ba1  1  0.43912100  0.56087900  0.35930400  1.0
  Ba  Ba2  1  0.93912100  0.06087900  0.14069600  1.0
  Ba  Ba3  1  0.06087900  0.93912100  0.85930400  1.0
  Ba  Ba4  1  0.85675500  0.14324500  0.58183300  1.0
  Ba  Ba5  1  0.14324500  0.85675500  0.41816700  1.0
  Ba  Ba6  1  0.64324500  0.35675500  0.08183300  1.0
  Ba  Ba7  1  0.35675500  0.64324500  0.91816700  1.0
  Cr  Cr8  1  0.74030000  0.25970000  0.83198900  1.0
  Cr  Cr9  1  0.25970000  0.74030000  0.16801100  1.0
  Cr  Cr10  1  0.75970000  0.24030000  0.33198900  1.0
  Cr  Cr11  1  0.24030000  0.75970000  0.66801100  1.0
  N  N12  1  0.83196300  0.16803700  0.94064100  1.0
  N  N13  1  0.16803700  0.83196300  0.05935900  1.0
  N  N14  1  0.66803700  0.33196300  0.44064100  1.0
  N  N15  1  0.33196300  0.66803700  0.55935900  1.0
  N  N16  1  0.59592000  0.40408000  0.86747200  1.0
  N  N17  1  0.40408000  0.59592000  0.13252800  1.0
  N  N18  1  0.90408000  0.09592000  0.36747200  1.0
  N  N19  1  0.09592000  0.90408000  0.63252800  1.0
  N  N20  1  0.51693500  0.98306500  0.75000000  1.0
  N  N21  1  0.98306500  0.51693500  0.25000000  1.0
  N  N22  1  0.48306500  0.01693500  0.25000000  1.0
  N  N23  1  0.01693500  0.48306500  0.75000000  1.0

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