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Tb2ThCo2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3247636 · Space group: Immm (#71)

Basic Information

Formula
Tb2ThCo2
MP-ID
mp-3247636
Elements
3
Sites
5
Density
10.1013
g/cm³
Volume
109.77
ų
Cell a
6.0223
Å
Cell b
6.0223
Å
Cell c
6.0223
Å
α Angle
144.13
°
β Angle
119.10
°
γ Angle
72.74
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
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
17.16 5.1660 6.8 (1,0,0)
18.30 4.8492 12.5 (1,1,-1)
25.72 3.4639 17.1 (0,1,0)
25.72 3.4639 17.1 (1,0,-1)
29.26 3.0520 52.5 (1,-1,1)
31.31 2.8569 100.0 (2,1,-1)
33.79 2.6530 90.2 (1,1,0)
33.79 2.6530 90.2 (2,0,-1)
34.73 2.5830 3.5 (2,0,0)
36.89 2.4369 5.2 (1,2,-1)
36.89 2.4369 5.2 (2,1,-2)
37.08 2.4246 18.8 (2,2,-2)
39.35 2.2900 23.6 (1,0,1)
39.35 2.2900 70.9 (1,-2,1)
45.55 1.9913 7.3 (2,-1,1)
47.20 1.9257 9.5 (2,2,-1)
47.20 1.9257 9.5 (3,1,-2)
47.92 1.8985 2.9 (3,1,-1)
49.13 1.8543 28.6 (1,-1,-1)
49.29 1.8486 1.6 (3,2,-2)
51.21 1.7838 2.1 (1,-1,2)
51.21 1.7838 2.1 (2,-2,1)
53.19 1.7220 19.6 (3,0,0)
53.19 1.7220 19.6 (0,3,-3)
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Energy Properties

Formation Energy/atom
-0.14152
eV/atom
Energy/atom
-32.62084
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.6208
eV/atom
Volume/atom
21.95
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0009
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
Tb · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000

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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.267%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3570
smaller = more stable mixing
VEC
7.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.441
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-3247636
Reference Citation

The crystal structure and related material properties of Tb2ThCo2 were obtained from the Materials Project database (MP-ID: mp-3247636, 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_Tb2ThCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02228135
_cell_length_b   6.02228184
_cell_length_c   6.02228106
_cell_angle_alpha   144.13452839
_cell_angle_beta   119.10002848
_cell_angle_gamma   72.73864774
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2ThCo2
_chemical_formula_sum   'Tb2 Th1 Co2'
_cell_volume   109.77103058
_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  0.68894683  0.18894683  0.50000000  1.0
  Tb  Tb1  1  0.31105317  0.81105217  0.50000000  1.0
  Th  Th2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.69561620  0.50000000  0.19561720  1.0
  Co  Co4  1  0.30438280  0.50000000  0.80438280  1.0
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