Ba4NdTcO8

High-Entropy Materials HEA

MP-ID: mp-3248289 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ba4NdTcO8

MP-ID

mp-3248289

Elements

Sites

Density

6.2114

g/cm³

Volume

245.83

Å³

Cell a

7.4578

Cell b

7.4578

Cell c

6.0240

α Angle

90.00

β Angle

90.00

γ Angle

132.80

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
12.95	6.8340	7.4	(1,-1,0)
26.08	3.4170	2.1	(2,-2,0)
28.76	3.1042	100.0	(2,-1,1)
29.66	3.0120	30.9	(0,0,2)
29.93	2.9857	30.0	(1,1,0)
39.21	2.2977	9.1	(3,-2,1)
39.56	2.2780	13.6	(3,-3,0)
39.90	2.2595	4.1	(2,-2,2)
40.11	2.2483	4.0	(3,-1,0)
42.64	2.1204	30.1	(1,1,2)
44.75	2.0252	1.1	(2,0,2)
50.21	1.8169	9.4	(3,-3,2)
50.39	1.8111	4.7	(4,-2,0)
50.39	1.8111	4.7	(2,-4,0)
51.53	1.7736	1.1	(4,-3,1)
51.53	1.7736	1.1	(3,-4,1)
52.08	1.7562	19.3	(2,-1,3)
52.41	1.7457	18.9	(3,0,1)
53.64	1.7085	2.5	(4,-4,0)
59.15	1.5620	2.6	(3,-2,3)
59.46	1.5546	1.3	(4,-1,1)
59.46	1.5546	1.3	(1,-4,1)
59.56	1.5521	7.6	(4,-2,2)
59.56	1.5521	7.6	(2,-4,2)

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Energy Properties

Formation Energy/atom

-2.75964

eV/atom

Energy/atom

-17.69973

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.6997

eV/atom

Volume/atom

17.56

Å³

c/a Ratio

0.8077

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

0.008140

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

59.346%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1830

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)

aaahcvef

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248289

Reference Citation

The crystal structure and related material properties of Ba4NdTcO8 were obtained from the Materials Project database (MP-ID: mp-3248289, 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_Ba4NdTcO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45778046
_cell_length_b   7.45777952
_cell_length_c   6.02394626
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.80001844
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4NdTcO8
_chemical_formula_sum   'Ba4 Nd1 Tc1 O8'
_cell_volume   245.83079740
_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  0.35463353  0.64536647  0.00000000  1.0
  Ba  Ba1  1  0.85041522  0.14958478  0.50000000  1.0
  Ba  Ba2  1  0.14958478  0.85041522  0.50000000  1.0
  Ba  Ba3  1  0.64536647  0.35463353  0.00000000  1.0
  Nd  Nd4  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.26933158  0.26933158  0.72478471  1.0
  O  O7  1  0.73066842  0.73066842  0.27521529  1.0
  O  O8  1  0.73066842  0.73066842  0.72478471  1.0
  O  O9  1  0.26933158  0.26933158  0.27521529  1.0
  O  O10  1  0.17044741  0.82955259  0.00000000  1.0
  O  O11  1  0.65035205  0.34964795  0.50000000  1.0
  O  O12  1  0.34964795  0.65035205  0.50000000  1.0
  O  O13  1  0.82955259  0.17044741  0.00000000  1.0

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