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NdHo4(TcB3)2

High-Entropy Materials HEA

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

Basic Information

Formula
NdHo4(TcB3)2
MP-ID
mp-3296007
Elements
4
Sites
13
Density
8.4626
g/cm³
Volume
208.94
ų
Cell a
5.4988
Å
Cell b
5.4988
Å
Cell c
8.5877
Å
α Angle
71.33
°
β Angle
71.33
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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
ų
c/a Ratio
1.5617

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0084
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

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
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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