Ba4ErPdO8

High-Entropy Materials HEA

MP-ID: mp-3250166 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ba4ErPdO8

MP-ID

mp-3250166

Elements

Sites

Density

6.7704

g/cm³

Volume

233.24

Å³

Cell a

7.3562

Cell b

7.3562

Cell c

5.8854

α Angle

90.00

β Angle

90.00

γ Angle

132.92

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
13.13	6.7439	26.6	(1,-1,0)
15.05	5.8854	1.2	(0,0,1)
16.45	5.3873	1.7	(1,0,0)
20.02	4.4343	1.4	(1,-1,1)
26.43	3.3720	4.0	(2,-2,0)
29.25	3.0528	100.0	(2,-1,1)
29.25	3.0528	100.0	(1,-2,1)
30.37	2.9427	62.1	(0,0,2)
30.42	2.9382	61.8	(1,1,0)
39.83	2.2631	13.9	(3,-2,1)
39.83	2.2631	13.9	(2,-3,1)
40.11	2.2480	24.9	(3,-3,0)
40.69	2.2171	7.7	(2,-2,2)
40.73	2.2152	3.8	(3,-1,0)
40.73	2.2152	3.8	(1,-3,0)
43.53	2.0792	60.9	(1,1,2)
45.66	1.9869	2.1	(2,0,2)
45.66	1.9869	2.1	(0,2,2)
51.13	1.7864	16.9	(3,-3,2)
51.16	1.7854	8.4	(4,-2,0)
51.16	1.7854	8.4	(2,-4,0)
51.65	1.7698	2.6	(3,-1,2)
52.33	1.7483	1.8	(4,-3,1)
52.33	1.7483	1.8	(3,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.51745

eV/atom

Energy/atom

-17.56491

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5649

eV/atom

Volume/atom

16.66

Å³

c/a Ratio

0.8001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004300

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

1.1680

smaller = more stable mixing

VEC

4.429

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)

aaahcxyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250166

Reference Citation

The crystal structure and related material properties of Ba4ErPdO8 were obtained from the Materials Project database (MP-ID: mp-3250166, 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_Ba4ErPdO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35620839
_cell_length_b   7.35620742
_cell_length_c   5.88542617
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.91621411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4ErPdO8
_chemical_formula_sum   'Ba4 Er1 Pd1 O8'
_cell_volume   233.24091128
_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  0.35700063  0.64299937  0.00000000  1.0
  Ba  Ba1  1  0.85498073  0.14501927  0.50000000  1.0
  Ba  Ba2  1  0.14501927  0.85498073  0.50000000  1.0
  Ba  Ba3  1  0.64299937  0.35700063  0.00000000  1.0
  Er  Er4  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.25971619  0.25971619  0.73720679  1.0
  O  O7  1  0.74028381  0.74028381  0.26279321  1.0
  O  O8  1  0.74028381  0.74028381  0.73720679  1.0
  O  O9  1  0.25971619  0.25971619  0.26279321  1.0
  O  O10  1  0.16423263  0.83576737  0.00000000  1.0
  O  O11  1  0.65194647  0.34805353  0.50000000  1.0
  O  O12  1  0.34805353  0.65194647  0.50000000  1.0
  O  O13  1  0.83576737  0.16423263  0.00000000  1.0

Get direct link