NdHo4(TcB3)2

High-Entropy Materials HEA

MP-ID: mp-3296007 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NdHo4(TcB3)2

MP-ID

mp-3296007

Elements

Sites

Density

8.4626

g/cm³

Volume

208.94

Å³

Cell a

5.4988

Cell b

5.4988

Cell c

8.5877

α Angle

71.33

β Angle

71.33

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
11.09	7.9793	3.9	(0,0,1)
22.28	3.9897	39.9	(0,0,2)
23.88	3.7263	7.1	(1,0,-1)
26.40	3.3763	11.7	(1,0,2)
26.40	3.3763	5.9	(1,1,-1)
32.23	2.7777	30.4	(1,0,-2)
32.57	2.7494	50.0	(1,-1,0)
32.57	2.7494	100.0	(2,1,1)
33.70	2.6598	9.5	(0,0,3)
35.43	2.5336	13.9	(1,0,3)
35.43	2.5336	7.0	(1,1,-2)
39.82	2.2639	11.8	(1,-1,-2)
39.82	2.2639	47.0	(2,1,-1)
39.82	2.2639	11.8	(1,2,-1)
40.79	2.2124	1.2	(2,0,2)
42.40	2.1319	3.4	(2,0,-1)
42.40	2.1319	1.7	(2,2,3)
45.47	1.9948	10.4	(0,0,4)
45.85	1.9793	1.3	(1,0,4)
46.47	1.9540	7.4	(2,0,3)
46.47	1.9540	3.7	(2,2,-1)
47.57	1.9116	9.6	(1,-1,3)
47.57	1.9116	19.2	(2,1,4)
48.88	1.8631	2.8	(2,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.56775

eV/atom

Energy/atom

-20.33320

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3332

eV/atom

Volume/atom

16.07

Å³

c/a Ratio

1.5617

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0084

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

5.7217

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.659%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3894

smaller = more stable mixing

VEC

5.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.661

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfntn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296007

Reference Citation

The crystal structure and related material properties of NdHo4(TcB3)2 were obtained from the Materials Project database (MP-ID: mp-3296007, 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_NdHo4(TcB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49876831
_cell_length_b   5.49876795
_cell_length_c   8.58766250
_cell_angle_alpha   71.32769225
_cell_angle_beta   71.32769389
_cell_angle_gamma   60.00001961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdHo4(TcB3)2
_chemical_formula_sum   'Nd1 Ho4 Tc2 B6'
_cell_volume   208.94211125
_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
  Nd  Nd0  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho1  1  0.24597289  0.24597289  0.26208233  1.0
  Ho  Ho2  1  0.75402711  0.75402711  0.73791767  1.0
  Ho  Ho3  1  0.42061885  0.42061885  0.73814244  1.0
  Ho  Ho4  1  0.57938115  0.57938115  0.26185756  1.0
  Tc  Tc5  1  0.11159100  0.11159100  0.66522499  1.0
  Tc  Tc6  1  0.88840900  0.88840900  0.33477501  1.0
  B  B7  1  0.17025542  0.82974458  0.50000000  1.0
  B  B8  1  0.82974458  0.50000000  0.50000000  1.0
  B  B9  1  0.50000000  0.17025542  0.50000000  1.0
  B  B10  1  0.17025542  0.50000000  0.50000000  1.0
  B  B11  1  0.50000000  0.82974458  0.50000000  1.0
  B  B12  1  0.82974458  0.17025542  0.50000000  1.0

Get direct link