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Tb2WC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3291725 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Tb2WC2
MP-ID
mp-3291725
Elements
3
Sites
20
Density
10.7006
g/cm³
Volume
326.32
ų
Cell a
5.7368
Å
Cell b
5.7368
Å
Cell c
9.9153
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.86 4.9656 2.9 (1,0,1)
17.89 4.9577 3.0 (0,0,2)
21.91 4.0566 3.9 (1,1,0)
31.18 2.8684 44.0 (2,0,0)
31.23 2.8638 20.4 (1,0,3)
34.97 2.5656 51.8 (2,1,0)
35.02 2.5623 100.0 (1,1,3)
39.55 2.2786 2.6 (2,1,2)
44.68 2.0283 11.9 (2,2,0)
44.72 2.0267 10.4 (2,1,3)
50.30 1.8141 5.0 (3,1,0)
51.19 1.7845 1.3 (3,1,1)
51.28 1.7816 1.3 (1,1,5)
52.97 1.7287 8.4 (2,2,3)
53.81 1.7037 1.0 (3,1,2)
55.52 1.6552 28.5 (3,0,3)
55.62 1.6526 8.9 (0,0,6)
57.96 1.5911 2.5 (3,2,0)
57.99 1.5903 10.8 (3,1,3)
65.06 1.4336 17.2 (3,2,3)
65.15 1.4319 10.3 (2,0,6)
67.29 1.3914 16.5 (4,1,0)
67.41 1.3893 14.4 (2,1,6)
68.12 1.3765 1.1 (3,0,5)
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Energy Properties

Formation Energy/atom
-0.45103
eV/atom
Energy/atom
-27.19406
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.1941
eV/atom
Volume/atom
16.32
ų
c/a Ratio
1.7284

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0497
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.3119
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.319%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6829
smaller = more stable mixing
VEC
6.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.520
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
Tb-rich Multi-Component
Matrix Element
Tb · 0.400

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291725
Reference Citation

The crystal structure and related material properties of Tb2WC2 were obtained from the Materials Project database (MP-ID: mp-3291725, 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_Tb2WC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73682797
_cell_length_b   5.73682797
_cell_length_c   9.91530752
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2WC2
_chemical_formula_sum   'Tb8 W4 C8'
_cell_volume   326.32462062
_cell_formula_units_Z   4
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
  Tb  Tb0  1  0.19909966  0.19909966  0.34272525  1.0
  Tb  Tb1  1  0.80090034  0.80090034  0.65727475  1.0
  Tb  Tb2  1  0.30090034  0.69909966  0.84272525  1.0
  Tb  Tb3  1  0.80090034  0.80090034  0.34272525  1.0
  Tb  Tb4  1  0.19909966  0.19909966  0.65727475  1.0
  Tb  Tb5  1  0.69909966  0.30090034  0.15727475  1.0
  Tb  Tb6  1  0.69909966  0.30090034  0.84272525  1.0
  Tb  Tb7  1  0.30090034  0.69909966  0.15727475  1.0
  W  W8  1  0.17832262  0.17832262  0.00000000  1.0
  W  W9  1  0.82167738  0.82167738  0.00000000  1.0
  W  W10  1  0.32167738  0.67832262  0.50000000  1.0
  W  W11  1  0.67832262  0.32167738  0.50000000  1.0
  C  C12  1  0.00000000  0.00000000  0.15159142  1.0
  C  C13  1  0.50000000  0.50000000  0.34840858  1.0
  C  C14  1  0.50000000  0.50000000  0.65159142  1.0
  C  C15  1  0.50000000  0.00000000  0.00000000  1.0
  C  C16  1  0.00000000  0.50000000  0.00000000  1.0
  C  C17  1  0.00000000  0.00000000  0.84840858  1.0
  C  C18  1  0.50000000  0.00000000  0.50000000  1.0
  C  C19  1  0.00000000  0.50000000  0.50000000  1.0
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