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TmHf(NbRe8)3

High-Entropy Materials HEA

MP-ID: mp-3297394 · Space group: R3m (#160)

Basic Information

Formula
TmHf(NbRe8)3
MP-ID
mp-3297394
Elements
4
Sites
29
Density
18.4548
g/cm³
Volume
458.45
ų
Cell a
8.4174
Å
Cell b
8.4174
Å
Cell c
8.4174
Å
α Angle
109.51
°
β Angle
109.51
°
γ Angle
109.51
°
Space Group
R3m
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
12.90 6.8647 4.8 (1,0,0)
18.26 4.8575 1.6 (1,1,-1)
22.40 3.9689 3.9 (2,-1,-1)
22.41 3.9670 5.4 (2,0,-1)
22.44 3.9615 2.0 (1,1,0)
25.92 3.4372 1.1 (2,0,-2)
25.96 3.4323 2.7 (2,0,0)
29.05 3.0734 1.2 (2,1,-2)
29.08 3.0708 2.5 (2,1,-1)
31.90 2.8058 1.1 (3,-1,-1)
37.01 2.4287 19.4 (2,2,-2)
39.32 2.2915 36.9 (3,0,-3)
39.33 2.2911 46.7 (3,-2,-2)
39.35 2.2900 100.0 (3,1,-2)
39.38 2.2882 11.8 (0,3,0)
39.38 2.2882 74.9 (2,2,-1)
43.68 2.0724 46.8 (4,-1,-2)
43.69 2.0716 18.6 (4,-1,-1)
43.76 2.0685 20.8 (2,1,1)
45.72 1.9845 7.1 (4,-2,-2)
45.74 1.9835 13.9 (4,0,-2)
45.81 1.9807 3.4 (2,2,0)
45.81 1.9807 1.7 (2,0,2)
47.70 1.9066 11.9 (4,-1,-3)
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Energy Properties

Formation Energy/atom
-0.20377
eV/atom
Energy/atom
-48.90479
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-48.9048
eV/atom
Volume/atom
15.81
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0042
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.828
Element Family
5d-TM
Solute Fraction
0.172
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6235
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.1841
J/mol·K
Ω Parameter
4.2836
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.797%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1755
smaller = more stable mixing
VEC
6.897
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.989
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4498
SS Former
1
Phase Tendency
SS

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297394
Reference Citation

The crystal structure and related material properties of TmHf(NbRe8)3 were obtained from the Materials Project database (MP-ID: mp-3297394, 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_TmHf(NbRe8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41734921
_cell_length_b   8.41734993
_cell_length_c   8.41734936
_cell_angle_alpha   109.50914778
_cell_angle_beta   109.50915169
_cell_angle_gamma   109.50914936
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmHf(NbRe8)3
_chemical_formula_sum   'Tm1 Hf1 Nb3 Re24'
_cell_volume   458.45088446
_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
  Tm  Tm0  1  0.99921483  0.99921483  0.99921483  1.0
  Hf  Hf1  1  0.37171050  0.37171050  0.37171050  1.0
  Nb  Nb2  1  0.62904979  0.99966829  0.99966829  1.0
  Nb  Nb3  1  0.99966829  0.62904979  0.99966829  1.0
  Nb  Nb4  1  0.99966829  0.99966829  0.62904979  1.0
  Re  Re5  1  0.40042950  0.68290483  0.00176308  1.0
  Re  Re6  1  0.71785564  0.31842049  0.31842049  1.0
  Re  Re7  1  0.40042950  0.00176308  0.68290483  1.0
  Re  Re8  1  0.68290483  0.40042950  0.00176308  1.0
  Re  Re9  1  0.00176308  0.40042950  0.68290483  1.0
  Re  Re10  1  0.31842049  0.71785564  0.31842049  1.0
  Re  Re11  1  0.31842049  0.31842049  0.71785564  1.0
  Re  Re12  1  0.00176308  0.68290483  0.40042950  1.0
  Re  Re13  1  0.68290483  0.00176308  0.40042950  1.0
  Re  Re14  1  0.60363119  0.60363119  0.27927225  1.0
  Re  Re15  1  0.27927225  0.60363119  0.60363119  1.0
  Re  Re16  1  0.60363119  0.27927225  0.60363119  1.0
  Re  Re17  1  0.37757473  0.19445529  0.99962998  1.0
  Re  Re18  1  0.17988556  0.80340552  0.80340552  1.0
  Re  Re19  1  0.37757473  0.99962998  0.19445529  1.0
  Re  Re20  1  0.19445529  0.37757473  0.99962998  1.0
  Re  Re21  1  0.99962998  0.37757473  0.19445529  1.0
  Re  Re22  1  0.80340552  0.17988556  0.80340552  1.0
  Re  Re23  1  0.80340552  0.80340552  0.17988556  1.0
  Re  Re24  1  0.99962998  0.19445529  0.37757473  1.0
  Re  Re25  1  0.19445529  0.99962998  0.37757473  1.0
  Re  Re26  1  0.62142926  0.62142926  0.81638509  1.0
  Re  Re27  1  0.81638509  0.62142926  0.62142926  1.0
  Re  Re28  1  0.62142926  0.81638509  0.62142926  1.0
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