BaGdCo2O5

High-Entropy Materials HEA

MP-ID: mp-1079551 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

BaGdCo2O5

MP-ID

mp-1079551

Elements

Sites

Density

6.9016

g/cm³

Volume

118.48

Å³

Cell a

3.8449

Cell b

4.0233

Cell c

7.6594

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

Crystal System

Orthorhombic

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
11.55	7.6594	4.8	(0,0,1)
22.09	4.0233	16.9	(0,1,0)
23.13	3.8449	15.2	(1,0,0)
23.23	3.8297	11.9	(0,0,2)
25.00	3.5618	1.5	(0,1,1)
25.93	3.4362	1.6	(1,0,1)
32.20	2.7797	85.0	(1,1,0)
32.27	2.7739	100.0	(0,1,2)
33.01	2.7133	96.3	(1,0,2)
35.15	2.5531	1.2	(0,0,3)
40.08	2.2496	36.3	(1,1,2)
41.91	2.1557	1.0	(0,1,3)
45.07	2.0116	30.3	(0,2,0)
47.28	1.9224	26.1	(2,0,0)
47.48	1.9148	19.8	(0,0,4)
48.41	1.8803	1.0	(1,1,3)
51.25	1.7824	4.0	(1,2,0)
51.30	1.7809	3.4	(0,2,2)
52.78	1.7346	3.7	(2,1,0)
52.96	1.7290	4.0	(0,1,4)
53.32	1.7181	3.1	(2,0,2)
53.46	1.7140	3.4	(1,0,4)
56.99	1.6160	39.6	(1,2,2)
58.41	1.5801	36.1	(2,1,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.33944

eV/atom

Energy/atom

-8.45074

eV/atom

Energy above Hull

0.0723

eV/atom

Uncorrected Energy

-7.7051

eV/atom

Volume/atom

13.16

Å³

c/a Ratio

1.9921

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0221

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.101470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

2.7071

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.734%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0239

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.508

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnbxq aaadsmtf aaaefjog aaaeuqah aaafilgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079551

Reference Citation

The crystal structure and related material properties of BaGdCo2O5 were obtained from the Materials Project database (MP-ID: mp-1079551, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaGdCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84485800
_cell_length_b   4.02327500
_cell_length_c   7.65935600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGdCo2O5
_chemical_formula_sum   'Ba1 Gd1 Co2 O5'
_cell_volume   118.48197341
_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  0.50000000  0.50000000  0.00000000  1.0
  Gd  Gd1  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.00000000  0.00000000  0.25638300  1.0
  Co  Co3  1  0.00000000  0.00000000  0.74361700  1.0
  O  O4  1  0.00000000  0.00000000  0.00000000  1.0
  O  O5  1  0.00000000  0.50000000  0.30757100  1.0
  O  O6  1  0.00000000  0.50000000  0.69242900  1.0
  O  O7  1  0.50000000  0.00000000  0.31505400  1.0
  O  O8  1  0.50000000  0.00000000  0.68494600  1.0

Get direct link