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Tb3Er7(RuPb3)2

High-Entropy Materials HEA

MP-ID: mp-3297701 · Space group: P312 (#149)

Basic Information

Formula
Tb3Er7(RuPb3)2
MP-ID
mp-3297701
Elements
4
Sites
18
Density
10.7119
g/cm³
Volume
479.46
ų
Cell a
9.2281
Å
Cell b
9.2281
Å
Cell c
6.5013
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P312
Point Group
32
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
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
22.25 3.9959 2.6 (0,2,-2,0)
22.25 3.9959 5.1 (2,0,-2,0)
23.65 3.7627 4.6 (1,1,-2,1)
23.65 3.7627 2.3 (1,-2,1,1)
23.65 3.7627 4.6 (2,-1,-1,1)
23.65 3.7627 2.3 (2,-1,-1,-1)
27.44 3.2507 47.0 (0,0,0,2)
29.57 3.0206 7.1 (1,-3,2,0)
29.57 3.0206 7.1 (1,2,-3,0)
29.57 3.0206 7.0 (2,-3,1,0)
29.57 3.0206 7.1 (2,1,-3,0)
29.57 3.0206 14.1 (3,-1,-2,0)
29.67 3.0111 1.2 (0,1,-1,2)
29.67 3.0111 1.2 (1,0,-1,2)
29.67 3.0111 2.4 (1,-1,0,2)
29.67 3.0111 2.4 (1,0,-1,-2)
32.69 2.7394 24.9 (1,-3,2,-1)
32.69 2.7394 25.4 (1,2,-3,1)
32.69 2.7394 50.2 (2,1,-3,1)
32.69 2.7394 75.6 (2,-3,1,1)
32.69 2.7394 100.0 (3,-1,-2,1)
32.69 2.7394 25.4 (3,-1,-2,-1)
33.64 2.6639 39.3 (0,3,-3,0)
33.64 2.6639 39.3 (3,-3,0,0)
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Energy Properties

Formation Energy/atom
-0.63802
eV/atom
Energy/atom
-40.62231
eV/atom
Energy above Hull
0.0001
eV/atom
Uncorrected Energy
-40.6223
eV/atom
Volume/atom
26.64
ų
c/a Ratio
0.7045

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.3545
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.000740
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.389
Element Family
Lanthanide
Solute Fraction
0.611
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2763
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6108
J/mol·K
Ω Parameter
3.9847
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.560%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5497
smaller = more stable mixing
VEC
8.389
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.894
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297701
Reference Citation

The crystal structure and related material properties of Tb3Er7(RuPb3)2 were obtained from the Materials Project database (MP-ID: mp-3297701, 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_Tb3Er7(RuPb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22804903
_cell_length_b   9.22806118
_cell_length_c   6.50131191
_cell_angle_alpha   89.99995599
_cell_angle_beta   89.99997883
_cell_angle_gamma   119.99997634
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Er7(RuPb3)2
_chemical_formula_sum   'Tb3 Er7 Ru2 Pb6'
_cell_volume   479.45968554
_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  0.33332398  0.66666226  0.50000066  1.0
  Tb  Tb1  1  0.66667693  0.33333827  0.49999963  1.0
  Tb  Tb2  1  0.33333171  0.66666197  0.99999834  1.0
  Er  Er3  1  0.99994134  0.76456543  0.75038562  1.0
  Er  Er4  1  0.23543435  0.00005905  0.24960689  1.0
  Er  Er5  1  0.76462813  0.00006228  0.75039120  1.0
  Er  Er6  1  0.99993900  0.23537370  0.24961813  1.0
  Er  Er7  1  0.76462630  0.76456632  0.24961595  1.0
  Er  Er8  1  0.23543791  0.23537904  0.75038694  1.0
  Er  Er9  1  0.66666337  0.33333183  0.99999552  1.0
  Ru  Ru10  1  0.99999812  0.00000296  0.00000106  1.0
  Ru  Ru11  1  0.00000591  0.99999807  0.49999948  1.0
  Pb  Pb12  1  0.40267222  0.40166472  0.24825967  1.0
  Pb  Pb13  1  0.99899583  0.40166383  0.75175972  1.0
  Pb  Pb14  1  0.99899222  0.59732915  0.24824104  1.0
  Pb  Pb15  1  0.59833031  0.00100333  0.24824983  1.0
  Pb  Pb16  1  0.40267400  0.00100456  0.75174860  1.0
  Pb  Pb17  1  0.59833039  0.59733122  0.75174172  1.0
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