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Tb15Er4ThIr12

High-Entropy Materials HEA

MP-ID: mp-3291534 · Space group: P1 (#1)

Basic Information

Formula
Tb15Er4ThIr12
MP-ID
mp-3291534
Elements
4
Sites
32
Density
12.3382
g/cm³
Volume
752.54
ų
Cell a
10.9153
Å
Cell b
10.8509
Å
Cell c
6.3538
Å
α Angle
90.04
°
β Angle
89.77
°
γ Angle
90.11
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.15 10.8509 1.1 (0,1,0)
11.49 7.7026 3.2 (1,-1,0)
11.51 7.6882 6.1 (1,1,0)
16.24 5.4576 9.9 (2,0,0)
16.34 5.4255 14.6 (0,2,0)
22.94 3.8771 22.4 (2,-1,1)
22.97 3.8723 19.7 (2,1,1)
23.01 3.8656 16.0 (1,-2,1)
23.03 3.8627 18.3 (2,-1,-1)
23.04 3.8601 13.1 (2,1,-1)
23.04 3.8598 14.3 (1,2,1)
23.06 3.8568 13.9 (1,-2,-1)
23.07 3.8554 15.6 (1,2,-1)
23.09 3.8513 12.0 (2,-2,0)
23.14 3.8441 14.9 (2,2,0)
25.97 3.4315 1.3 (1,3,0)
28.09 3.1769 9.0 (0,0,2)
29.25 3.0536 9.2 (1,0,2)
29.29 3.0494 10.9 (0,1,-2)
29.30 3.0484 10.1 (0,1,2)
29.31 3.0471 9.8 (1,0,-2)
29.40 3.0380 40.2 (3,-1,1)
29.43 3.0349 38.5 (3,1,1)
29.50 3.0279 30.7 (3,-1,-1)
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Energy Properties

Formation Energy/atom
-0.91724
eV/atom
Energy/atom
-41.72617
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.7262
eV/atom
Volume/atom
23.52
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
0.0928
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000120
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.469
Element Family
Lanthanide
Solute Fraction
0.531
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0912
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0723
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.849%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5169
smaller = more stable mixing
VEC
9.156
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7871
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291534
Reference Citation

The crystal structure and related material properties of Tb15Er4ThIr12 were obtained from the Materials Project database (MP-ID: mp-3291534, 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_Tb15Er4ThIr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91526936
_cell_length_b   10.85092734
_cell_length_c   6.35381183
_cell_angle_alpha   90.03773726
_cell_angle_beta   89.77202874
_cell_angle_gamma   90.10702789
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb15Er4ThIr12
_chemical_formula_sum   'Tb15 Er4 Th1 Ir12'
_cell_volume   752.54309312
_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  0.29103389  0.90906318  0.88095575  1.0
  Tb  Tb1  1  0.70893820  0.08731122  0.88501552  1.0
  Tb  Tb2  1  0.70883767  0.91013465  0.38379924  1.0
  Tb  Tb3  1  0.58782056  0.79014019  0.88473502  1.0
  Tb  Tb4  1  0.59400566  0.20961580  0.38291765  1.0
  Tb  Tb5  1  0.41395762  0.78631049  0.38510175  1.0
  Tb  Tb6  1  0.41462310  0.21010043  0.88215201  1.0
  Tb  Tb7  1  0.20905020  0.41264719  0.61637453  1.0
  Tb  Tb8  1  0.20885542  0.58846572  0.11801368  1.0
  Tb  Tb9  1  0.79045567  0.41439670  0.11550071  1.0
  Tb  Tb10  1  0.79099268  0.58913787  0.61706980  1.0
  Tb  Tb11  1  0.91211104  0.71027788  0.11878556  1.0
  Tb  Tb12  1  0.91094000  0.29163802  0.61381974  1.0
  Tb  Tb13  1  0.08767534  0.70928394  0.61602158  1.0
  Tb  Tb14  1  0.08390983  0.29278925  0.11062380  1.0
  Er  Er15  1  0.99508535  0.99876275  0.49891071  1.0
  Er  Er16  1  0.00052612  0.00002335  0.99821547  1.0
  Er  Er17  1  0.49955885  0.49932500  0.00481226  1.0
  Er  Er18  1  0.50195448  0.49825448  0.50496401  1.0
  Th  Th19  1  0.28950342  0.09044737  0.38231796  1.0
  Ir  Ir20  1  0.84918061  0.15326069  0.24635749  1.0
  Ir  Ir21  1  0.84767875  0.84773639  0.75157842  1.0
  Ir  Ir22  1  0.15182598  0.15186558  0.74116409  1.0
  Ir  Ir23  1  0.15517343  0.85213156  0.25353977  1.0
  Ir  Ir24  1  0.65222344  0.34808107  0.75254368  1.0
  Ir  Ir25  1  0.65151507  0.65135333  0.25081166  1.0
  Ir  Ir26  1  0.34846203  0.34473550  0.25414467  1.0
  Ir  Ir27  1  0.34834832  0.64988362  0.75252086  1.0
  Ir  Ir28  1  0.49737258  0.00021602  0.13116404  1.0
  Ir  Ir29  1  0.49924845  0.99965098  0.62516169  1.0
  Ir  Ir30  1  0.99949945  0.50145860  0.87034534  1.0
  Ir  Ir31  1  0.99963680  0.50150120  0.37056055  1.0
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