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Tb2Be3Tc14C3

High-Entropy Materials HEA

MP-ID: mp-3291211 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Be3Tc14C3
MP-ID
mp-3291211
Elements
4
Sites
22
Density
9.5312
g/cm³
Volume
305.40
ų
Cell a
6.7883
Å
Cell b
6.7883
Å
Cell c
6.7883
Å
α Angle
82.48
°
β Angle
82.48
°
γ Angle
82.48
°
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
17.64 5.0266 8.3 (1,1,0)
20.17 4.4024 14.7 (1,1,1)
23.93 3.7187 7.5 (1,1,-1)
23.93 3.7187 3.8 (1,-1,1)
26.67 3.3424 36.2 (2,0,0)
28.44 3.1383 13.6 (2,1,0)
29.40 3.0377 3.1 (2,1,1)
31.27 2.8601 5.4 (2,0,-1)
31.27 2.8601 27.0 (2,-1,0)
33.46 2.6779 1.8 (2,1,-1)
34.72 2.5836 42.2 (2,-1,-1)
34.72 2.5836 21.1 (1,-2,1)
35.73 2.5133 84.5 (2,2,0)
35.73 2.5133 42.2 (2,0,2)
40.31 2.2375 26.2 (2,0,-2)
40.31 2.2375 52.4 (2,-2,0)
40.48 2.2283 18.8 (2,2,-1)
40.48 2.2283 100.0 (2,-1,2)
41.00 2.2012 44.9 (2,2,2)
41.20 2.1914 3.4 (3,1,0)
41.20 2.1914 17.0 (3,0,1)
41.37 2.1827 14.4 (3,1,1)
42.61 2.1218 1.7 (2,1,-2)
44.31 2.0441 4.9 (3,0,-1)
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Energy Properties

Formation Energy/atom
-0.26002
eV/atom
Energy/atom
-21.56973
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.5697
eV/atom
Volume/atom
13.88
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
0.0180
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.636
Element Family
4d-TM
Solute Fraction
0.364
Interstitial Fraction
0.136

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0490
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7214
J/mol·K
Ω Parameter
3.5877
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.538%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3603
smaller = more stable mixing
VEC
4.818
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.904
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7567
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291211
Reference Citation

The crystal structure and related material properties of Tb2Be3Tc14C3 were obtained from the Materials Project database (MP-ID: mp-3291211, 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_Tb2Be3Tc14C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78834307
_cell_length_b   6.78834296
_cell_length_c   6.78834290
_cell_angle_alpha   82.48049538
_cell_angle_beta   82.48050457
_cell_angle_gamma   82.48049428
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Be3Tc14C3
_chemical_formula_sum   'Tb2 Be3 Tc14 C3'
_cell_volume   305.39505071
_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
  Tb  Tb0  1  0.65511255  0.65511255  0.65511255  1.0
  Tb  Tb1  1  0.34488745  0.34488745  0.34488745  1.0
  Be  Be2  1  0.00000000  0.00000000  0.50000000  1.0
  Be  Be3  1  0.50000000  0.00000000  0.00000000  1.0
  Be  Be4  1  0.00000000  0.50000000  0.00000000  1.0
  Tc  Tc5  1  0.72425177  0.27574823  0.00000000  1.0
  Tc  Tc6  1  1.00000000  0.72425177  0.27574823  1.0
  Tc  Tc7  1  0.27574823  0.00000000  0.72425177  1.0
  Tc  Tc8  1  0.00000000  0.27574823  0.72425177  1.0
  Tc  Tc9  1  0.72425177  1.00000000  0.27574823  1.0
  Tc  Tc10  1  0.27574823  0.72425177  1.00000000  1.0
  Tc  Tc11  1  0.34553948  0.34553948  0.85873574  1.0
  Tc  Tc12  1  0.85873574  0.34553948  0.34553948  1.0
  Tc  Tc13  1  0.34553948  0.85873574  0.34553948  1.0
  Tc  Tc14  1  0.65446052  0.65446052  0.14126426  1.0
  Tc  Tc15  1  0.14126426  0.65446052  0.65446052  1.0
  Tc  Tc16  1  0.65446052  0.14126426  0.65446052  1.0
  Tc  Tc17  1  0.89994689  0.89994689  0.89994689  1.0
  Tc  Tc18  1  0.10005311  0.10005311  0.10005311  1.0
  C  C19  1  0.50000000  0.50000000  0.00000000  1.0
  C  C20  1  0.00000000  0.50000000  0.50000000  1.0
  C  C21  1  0.50000000  0.00000000  0.50000000  1.0
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