Ba4CeTaO8

High-Entropy Materials HEA

MP-ID: mp-3292092 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ba4CeTaO8

MP-ID

mp-3292092

Elements

Sites

Density

6.5600

g/cm³

Volume

252.72

Å³

Cell a

7.4246

Cell b

7.4246

Cell c

6.1332

α Angle

90.00

β Angle

90.00

γ Angle

131.63

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
13.07	6.7728	28.6	(1,-1,0)
14.44	6.1332	1.0	(0,0,1)
15.97	5.5498	1.0	(1,0,0)
15.97	5.5498	1.0	(0,1,0)
26.32	3.3864	1.4	(2,-2,0)
28.60	3.1212	100.0	(2,-1,1)
28.60	3.1212	100.0	(1,-2,1)
29.12	3.0666	63.1	(0,0,2)
29.36	3.0419	61.6	(1,1,0)
32.04	2.7936	1.0	(1,-1,2)
39.26	2.2951	13.0	(3,-2,1)
39.26	2.2951	13.0	(2,-3,1)
39.65	2.2731	4.3	(2,-2,2)
39.83	2.2630	4.3	(3,-1,0)
39.93	2.2576	24.7	(3,-3,0)
41.83	2.1596	61.3	(1,1,2)
44.01	2.0576	5.2	(2,0,2)
50.18	1.8181	18.2	(3,-3,2)
50.33	1.8129	9.0	(4,-2,0)
50.33	1.8129	9.0	(2,-4,0)
51.30	1.7808	40.2	(2,-1,3)
51.61	1.7711	39.5	(3,0,1)
54.17	1.6932	6.0	(4,-4,0)
58.56	1.5762	3.9	(3,-2,3)

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Energy Properties

Formation Energy/atom

-3.17306

eV/atom

Energy/atom

-19.83100

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.8310

eV/atom

Volume/atom

18.05

Å³

c/a Ratio

0.8261

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9738

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003850

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

23.4977

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.156%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2018

smaller = more stable mixing

VEC

3.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.234

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhyy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292092

Reference Citation

The crystal structure and related material properties of Ba4CeTaO8 were obtained from the Materials Project database (MP-ID: mp-3292092, 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_Ba4CeTaO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42459700
_cell_length_b   7.42459595
_cell_length_c   6.13320703
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   131.62666098
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4CeTaO8
_chemical_formula_sum   'Ba4 Ce1 Ta1 O8'
_cell_volume   252.71916651
_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  0.35570330  0.64429670  0.00000000  1.0
  Ba  Ba1  1  0.85253938  0.14746062  0.50000000  1.0
  Ba  Ba2  1  0.14746062  0.85253938  0.50000000  1.0
  Ba  Ba3  1  0.64429670  0.35570330  0.00000000  1.0
  Ce  Ce4  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.26702636  0.26702636  0.72751250  1.0
  O  O7  1  0.73297364  0.73297364  0.27248750  1.0
  O  O8  1  0.73297364  0.73297364  0.72751250  1.0
  O  O9  1  0.26702636  0.26702636  0.27248750  1.0
  O  O10  1  0.16999738  0.83000262  0.00000000  1.0
  O  O11  1  0.65040146  0.34959854  0.50000000  1.0
  O  O12  1  0.34959854  0.65040146  0.50000000  1.0
  O  O13  1  0.83000262  0.16999738  0.00000000  1.0

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