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Tb2PaCo2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3244385 · Space group: Immm (#71)

Basic Information

Formula
Tb2PaCo2
MP-ID
mp-3244385
Elements
3
Sites
5
Density
10.6681
g/cm³
Volume
103.78
ų
Cell a
5.9708
Å
Cell b
5.9708
Å
Cell c
5.9708
Å
α Angle
145.26
°
β Angle
119.51
°
γ Angle
71.68
°
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
17.36 5.1091 13.3 (0,1,-1)
18.33 4.8403 10.8 (1,1,-1)
26.65 3.3451 14.7 (1,0,-1)
26.65 3.3451 14.7 (0,1,0)
29.12 3.0666 1.1 (0,0,1)
29.12 3.0666 1.1 (1,-1,0)
29.71 3.0075 45.5 (1,-1,1)
31.46 2.8435 100.0 (1,2,-2)
34.63 2.5905 39.9 (1,1,-2)
34.63 2.5905 79.9 (1,1,0)
34.63 2.5905 39.9 (0,2,-1)
35.13 2.5546 5.0 (0,2,-2)
37.15 2.4201 21.0 (2,2,-2)
37.60 2.3923 4.2 (2,1,-2)
37.60 2.3923 4.2 (1,2,-1)
40.33 2.2365 22.8 (0,1,-2)
40.33 2.2365 22.8 (1,0,1)
40.33 2.2365 45.5 (2,-1,0)
46.24 1.9633 5.2 (1,-2,2)
47.88 1.8998 3.2 (2,2,-3)
47.88 1.8998 6.3 (3,1,-2)
47.88 1.8998 3.2 (1,3,-2)
48.27 1.8855 3.1 (1,3,-3)
49.45 1.8430 1.3 (2,3,-3)
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Energy Properties

Formation Energy/atom
-0.24388
eV/atom
Energy/atom
-33.39935
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.3994
eV/atom
Volume/atom
20.76
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
0.0007
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
0.3489
smaller = more stable mixing
VEC
9.000
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-3244385
Reference Citation

The crystal structure and related material properties of Tb2PaCo2 were obtained from the Materials Project database (MP-ID: mp-3244385, 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_Tb2PaCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97077426
_cell_length_b   5.97077369
_cell_length_c   5.97077510
_cell_angle_alpha   145.26360017
_cell_angle_beta   119.50908916
_cell_angle_gamma   71.67878745
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2PaCo2
_chemical_formula_sum   'Tb2 Pa1 Co2'
_cell_volume   103.78358380
_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  0.30782074  0.80782074  0.50000000  1.0
  Tb  Tb1  1  0.69217926  0.19217926  0.50000000  1.0
  Pa  Pa2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.28224921  0.50000000  0.78224921  1.0
  Co  Co4  1  0.71775079  0.50000000  0.21775079  1.0
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