BaGaCu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1008511 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

BaGaCu2

MP-ID

mp-1008511

Elements

Sites

Density

6.1400

g/cm³

Volume

90.37

Å³

Cell a

4.2787

Cell b

4.2787

Cell c

6.2120

α Angle

69.86

β Angle

69.86

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
15.55	5.6997	25.7	(0,0,1)
24.58	3.6214	42.3	(1,0,0)
24.58	3.6214	21.2	(0,1,0)
26.21	3.3999	16.8	(1,0,1)
26.21	3.3999	33.7	(1,1,0)
31.39	2.8498	85.9	(0,0,2)
31.96	2.8000	100.0	(1,1,2)
35.73	2.5131	62.8	(1,0,2)
42.24	2.1394	46.0	(2,1,1)
42.24	2.1394	46.0	(1,-1,0)
42.24	2.1394	46.0	(1,2,1)
45.27	2.0029	3.2	(2,1,2)
45.27	2.0029	6.5	(1,-1,1)
49.21	1.8515	3.5	(1,0,3)
49.48	1.8420	6.1	(2,0,1)
49.48	1.8420	3.1	(0,2,1)
50.40	1.8107	5.7	(2,0,0)
50.40	1.8107	2.8	(0,2,0)
53.56	1.7109	18.3	(2,1,3)
53.56	1.7109	73.0	(2,1,-1)
53.56	1.7109	18.3	(1,2,-1)
53.94	1.6999	7.4	(2,0,2)
53.94	1.6999	14.8	(2,2,0)
56.49	1.6290	10.6	(2,2,3)

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Energy Properties

Formation Energy/atom

-0.21940

eV/atom

Energy/atom

-3.50577

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.1316

eV/atom

Volume/atom

22.59

Å³

c/a Ratio

1.4518

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

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

2.8950

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.273%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4259

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Related Tasks

Related computation task IDs (5)

aaaciplo aaadsqcc aaaelwqd aaaeumsa aaafdjfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008511

Reference Citation

The crystal structure and related material properties of BaGaCu2 were obtained from the Materials Project database (MP-ID: mp-1008511, 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_BaGaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27873106
_cell_length_b   4.27872964
_cell_length_c   6.21196988
_cell_angle_alpha   69.85518543
_cell_angle_beta   69.85518357
_cell_angle_gamma   59.99999522
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaCu2
_chemical_formula_sum   'Ba1 Ga1 Cu2'
_cell_volume   90.36680556
_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  0.00000000  0.00000000  -0.00000000  1.0
  Ga  Ga1  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.81447532  0.81447532  0.55657504  1.0
  Cu  Cu3  1  0.18552468  0.18552468  0.44342496  1.0

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