Ba4ErReO8

High-Entropy Materials HEA

MP-ID: mp-3292469 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ba4ErReO8

MP-ID

mp-3292469

Elements

Sites

Density

7.2496

g/cm³

Volume

236.10

Å³

Cell a

7.4227

Cell b

7.4227

Cell c

5.8947

α Angle

90.00

β Angle

90.00

γ Angle

133.37

Space Group

Cmmm

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
12.99	6.8165	16.3	(1,-1,0)
22.34	3.9802	1.7	(1,0,1)
29.10	3.0691	100.0	(2,-1,1)
30.33	2.9473	28.8	(0,0,2)
30.43	2.9380	28.5	(1,1,0)
39.51	2.2807	5.9	(3,-2,1)
39.51	2.2807	5.9	(2,-3,1)
39.67	2.2722	13.7	(3,-3,0)
40.46	2.2294	1.3	(2,-2,2)
43.49	2.0808	27.7	(1,1,2)
45.58	1.9901	1.4	(2,0,2)
45.58	1.9901	1.4	(0,2,2)
50.73	1.7995	9.8	(3,-3,2)
50.80	1.7974	4.9	(4,-2,0)
50.80	1.7974	4.9	(2,-4,0)
53.12	1.7241	19.1	(2,-1,3)
53.25	1.7204	19.0	(3,0,1)
53.79	1.7041	2.9	(4,-4,0)
60.14	1.5385	3.4	(3,-2,3)
60.26	1.5358	1.7	(4,-1,1)
60.26	1.5358	1.7	(1,-4,1)
60.32	1.5345	15.2	(4,-2,2)
63.01	1.4753	2.5	(4,-4,2)
63.06	1.4741	1.2	(5,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.85715

eV/atom

Energy/atom

-20.00819

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0082

eV/atom

Volume/atom

16.86

Å³

c/a Ratio

0.7941

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008470

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

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.131%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1754

smaller = more stable mixing

VEC

4.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfinl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292469

Reference Citation

The crystal structure and related material properties of Ba4ErReO8 were obtained from the Materials Project database (MP-ID: mp-3292469, 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_Ba4ErReO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42268237
_cell_length_b   7.42268156
_cell_length_c   5.89466346
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   133.36727415
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4ErReO8
_chemical_formula_sum   'Ba4 Er1 Re1 O8'
_cell_volume   236.09969040
_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  0.35292308  0.64707692  0.00000000  1.0
  Ba  Ba1  1  0.85153094  0.14846906  0.50000000  1.0
  Ba  Ba2  1  0.14846906  0.85153094  0.50000000  1.0
  Ba  Ba3  1  0.64707692  0.35292308  0.00000000  1.0
  Er  Er4  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.26240414  0.26240414  0.73272642  1.0
  O  O7  1  0.73759586  0.73759586  0.26727358  1.0
  O  O8  1  0.73759586  0.73759586  0.73272642  1.0
  O  O9  1  0.26240414  0.26240414  0.26727358  1.0
  O  O10  1  0.16346041  0.83653959  0.00000000  1.0
  O  O11  1  0.65064267  0.34935733  0.50000000  1.0
  O  O12  1  0.34935733  0.65064267  0.50000000  1.0
  O  O13  1  0.83653959  0.16346041  0.00000000  1.0

Get direct link