Ba2YCr3O8

High-Entropy Materials HEA

MP-ID: mp-1047804 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Ba2YCr3O8

MP-ID

mp-1047804

Elements

Sites

Density

5.7674

g/cm³

Volume

186.44

Å³

Cell a

3.9744

Cell b

3.9728

Cell c

11.8078

α Angle

90.00

β Angle

89.94

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
7.49	11.8078	18.4	(0,0,1)
22.37	3.9744	24.6	(1,0,0)
22.38	3.9728	24.6	(0,1,0)
22.59	3.9359	21.1	(0,0,3)
23.61	3.7680	1.2	(1,0,1)
23.63	3.7655	1.2	(1,0,-1)
23.63	3.7654	1.2	(0,1,-1)
23.63	3.7653	1.2	(0,1,1)
30.28	2.9519	8.0	(0,0,4)
31.85	2.8098	87.8	(1,1,0)
31.85	2.8098	87.8	(1,-1,0)
31.98	2.7982	100.0	(1,0,3)
32.01	2.7961	99.8	(0,1,-3)
32.01	2.7960	99.8	(0,1,3)
32.02	2.7951	99.7	(1,0,-3)
32.76	2.7339	2.1	(1,-1,1)
32.76	2.7339	2.1	(1,1,1)
32.77	2.7330	2.1	(1,1,-1)
32.77	2.7329	2.1	(1,-1,-1)
35.37	2.5379	1.9	(1,-1,2)
35.37	2.5379	1.9	(1,1,2)
35.39	2.5364	1.9	(1,1,-2)
35.39	2.5363	1.9	(1,-1,-2)
38.11	2.3616	5.8	(0,0,5)

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Energy Properties

Formation Energy/atom

-2.76535

eV/atom

Energy/atom

-8.40034

eV/atom

Energy above Hull

0.0980

eV/atom

Uncorrected Energy

-7.5794

eV/atom

Volume/atom

13.32

Å³

c/a Ratio

2.9709

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

8.5719

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.388%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0687

smaller = more stable mixing

VEC

4.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.834

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachqau aaaeaaqc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047804

Reference Citation

The crystal structure and related material properties of Ba2YCr3O8 were obtained from the Materials Project database (MP-ID: mp-1047804, 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_Ba2YCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97443462
_cell_length_b   3.97277700
_cell_length_c   11.80775584
_cell_angle_alpha   90.00262722
_cell_angle_beta   89.93614925
_cell_angle_gamma   89.99933745
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YCr3O8
_chemical_formula_sum   'Ba2 Y1 Cr3 O8'
_cell_volume   186.43894591
_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
  Ba  Ba0  1  0.49998700  0.49999300  0.16193000  1.0
  Ba  Ba1  1  0.50002500  0.49999400  0.83805500  1.0
  Y  Y2  1  0.49999300  0.50000700  0.50000100  1.0
  Cr  Cr3  1  0.00001100  0.00000300  0.34243000  1.0
  Cr  Cr4  1  0.00001600  0.99999700  0.99992300  1.0
  Cr  Cr5  1  0.99997600  0.00000800  0.65759100  1.0
  O  O6  1  0.99997500  0.50000400  0.38078900  1.0
  O  O7  1  0.49999000  0.00000900  0.38079700  1.0
  O  O8  1  0.50001500  0.99999100  0.99998200  1.0
  O  O9  1  0.00001200  0.99999600  0.18033900  1.0
  O  O10  1  0.00001000  0.50000600  0.61925200  1.0
  O  O11  1  0.49999700  0.00000400  0.61924500  1.0
  O  O12  1  0.99998500  0.99999800  0.81968400  1.0
  O  O13  1  0.00000900  0.49998900  0.99998300  1.0

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