BaAlCr4O7

High-Entropy Materials HEA

MP-ID: mp-1048544 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

BaAlCr4O7

MP-ID

mp-1048544

Elements

Sites

Density

4.7546

g/cm³

Volume

338.28

Å³

Cell a

6.1073

Cell b

6.1073

Cell c

10.4724

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
16.93	5.2362	4.5	(0,0,0,2)
18.80	4.7211	33.7	(1,0,-1,1)
23.91	3.7211	7.7	(1,0,-1,2)
29.25	3.0536	10.2	(1,1,-2,0)
29.25	3.0536	20.3	(2,-1,-1,0)
30.69	2.9135	40.0	(1,0,-1,3)
30.69	2.9135	20.0	(1,-1,0,3)
33.90	2.6445	4.0	(2,0,-2,0)
33.99	2.6379	33.6	(1,1,-2,2)
33.99	2.6379	67.2	(2,-1,-1,2)
34.25	2.6181	32.8	(0,0,0,4)
35.00	2.5640	100.0	(2,0,-2,1)
38.12	2.3606	10.4	(2,0,-2,2)
38.36	2.3464	5.0	(1,0,-1,4)
42.90	2.1079	5.8	(2,0,-2,3)
45.64	1.9876	11.4	(2,-1,-1,4)
46.23	1.9636	12.2	(3,-1,-2,1)
46.64	1.9474	4.0	(1,0,-1,5)
48.96	1.8606	4.6	(2,0,-2,4)
51.86	1.7630	3.8	(3,0,-3,0)
51.86	1.7630	1.9	(3,-3,0,0)
52.42	1.7454	5.5	(0,0,0,6)
52.77	1.7348	31.5	(3,-1,-2,3)
54.95	1.6709	15.9	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-2.10762

eV/atom

Energy/atom

-8.17781

eV/atom

Energy above Hull

0.4318

eV/atom

Uncorrected Energy

-7.1928

eV/atom

Volume/atom

13.01

Å³

c/a Ratio

1.7147

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

30.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.088690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0906

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0672

J/mol·K

Ω Parameter

8.1312

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.926%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9748

smaller = more stable mixing

VEC

4.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.947

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7867

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachres aaadzcwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048544

Reference Citation

The crystal structure and related material properties of BaAlCr4O7 were obtained from the Materials Project database (MP-ID: mp-1048544, 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_BaAlCr4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10728169
_cell_length_b   6.10728169
_cell_length_c   10.47239700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999662
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlCr4O7
_chemical_formula_sum   'Ba2 Al2 Cr8 O14'
_cell_volume   338.27713772
_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  0.66666700  0.33333300  0.48940400  1.0
  Ba  Ba1  1  0.33333300  0.66666700  0.98940400  1.0
  Al  Al2  1  0.66666700  0.33333300  0.87037600  1.0
  Al  Al3  1  0.33333300  0.66666700  0.37037600  1.0
  Cr  Cr4  1  0.83812100  0.16187900  0.18682700  1.0
  Cr  Cr5  1  0.67624300  0.83812100  0.68682700  1.0
  Cr  Cr6  1  0.16187900  0.32375700  0.68682700  1.0
  Cr  Cr7  1  0.83812100  0.67624300  0.18682700  1.0
  Cr  Cr8  1  0.32375700  0.16187900  0.18682700  1.0
  Cr  Cr9  1  0.16187900  0.83812100  0.68682700  1.0
  Cr  Cr10  1  0.00000000  0.00000000  0.46151800  1.0
  Cr  Cr11  1  0.00000000  0.00000000  0.96151800  1.0
  O  O12  1  0.81470100  0.18529900  0.99221200  1.0
  O  O13  1  0.62940100  0.81470100  0.49221200  1.0
  O  O14  1  0.18529900  0.37059900  0.49221200  1.0
  O  O15  1  0.81470100  0.62940100  0.99221200  1.0
  O  O16  1  0.37059900  0.18529900  0.99221200  1.0
  O  O17  1  0.18529900  0.81470100  0.49221200  1.0
  O  O18  1  0.00000000  0.00000000  0.77985400  1.0
  O  O19  1  0.00000000  0.00000000  0.27985400  1.0
  O  O20  1  0.48753100  0.51246900  0.26524300  1.0
  O  O21  1  0.97506200  0.48753100  0.76524300  1.0
  O  O22  1  0.51246900  0.02493800  0.76524300  1.0
  O  O23  1  0.48753100  0.97506200  0.26524300  1.0
  O  O24  1  0.51246900  0.48753100  0.76524300  1.0
  O  O25  1  0.02493800  0.51246900  0.26524300  1.0

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