Ba4GdTcO8

High-Entropy Materials HEA

MP-ID: mp-3252284 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ba4GdTcO8

MP-ID

mp-3252284

Elements

Sites

Density

6.4592

g/cm³

Volume

239.74

Å³

Cell a

7.4310

Cell b

7.4310

Cell c

5.9498

α Angle

90.00

β Angle

90.00

γ Angle

133.14

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
12.98	6.8182	17.3	(1,-1,0)
16.35	5.4225	1.2	(1,0,0)
19.80	4.4829	1.1	(1,-1,1)
26.14	3.4091	3.8	(2,-2,0)
28.97	3.0820	100.0	(2,-1,1)
28.97	3.0820	100.0	(1,-2,1)
30.04	2.9749	60.6	(0,0,2)
30.25	2.9549	59.4	(1,1,0)
36.42	2.4672	1.0	(2,0,1)
39.41	2.2862	9.5	(3,-2,1)
39.41	2.2862	9.5	(2,-3,1)
39.66	2.2727	27.4	(3,-3,0)
40.23	2.2415	7.6	(2,-2,2)
40.40	2.2329	3.8	(3,-1,0)
40.40	2.2329	3.8	(1,-3,0)
43.15	2.0965	59.0	(1,1,2)
45.25	2.0039	1.3	(2,0,2)
45.25	2.0039	1.3	(0,2,2)
47.79	1.9032	1.1	(3,-2,2)
50.54	1.8060	18.9	(3,-3,2)
50.67	1.8015	9.3	(4,-2,0)
50.67	1.8015	9.3	(2,-4,0)
51.15	1.7858	1.3	(3,-1,2)
51.15	1.7858	1.3	(1,-3,2)

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Energy Properties

Formation Energy/atom

-2.80325

eV/atom

Energy/atom

-18.74184

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.7418

eV/atom

Volume/atom

17.12

Å³

c/a Ratio

0.8007

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020860

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

59.249%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1784

smaller = more stable mixing

VEC

3.429

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)

aaahdbbw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252284

Reference Citation

The crystal structure and related material properties of Ba4GdTcO8 were obtained from the Materials Project database (MP-ID: mp-3252284, 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_Ba4GdTcO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43098763
_cell_length_b   7.43098599
_cell_length_c   5.94975417
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   133.13804527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4GdTcO8
_chemical_formula_sum   'Ba4 Gd1 Tc1 O8'
_cell_volume   239.74047167
_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  0.35408805  0.64591195  0.00000000  1.0
  Ba  Ba1  1  0.85129956  0.14870044  0.50000000  1.0
  Ba  Ba2  1  0.14870044  0.85129956  0.50000000  1.0
  Ba  Ba3  1  0.64591195  0.35408805  0.00000000  1.0
  Gd  Gd4  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.26672581  0.26672581  0.72828592  1.0
  O  O7  1  0.73327419  0.73327419  0.27171408  1.0
  O  O8  1  0.73327419  0.73327419  0.72828592  1.0
  O  O9  1  0.26672581  0.26672581  0.27171408  1.0
  O  O10  1  0.16665301  0.83334699  0.00000000  1.0
  O  O11  1  0.65031921  0.34968079  0.50000000  1.0
  O  O12  1  0.34968079  0.65031921  0.50000000  1.0
  O  O13  1  0.83334699  0.16665301  0.00000000  1.0

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