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ErTm(GaRu)2

High-Entropy Materials HEA

MP-ID: mp-3251021 · Space group: Imm2 (#44)

Basic Information

Formula
ErTm(GaRu)2
MP-ID
mp-3251021
Elements
4
Sites
6
Density
10.6766
g/cm³
Volume
105.42
ų
Cell a
5.2309
Å
Cell b
5.2300
Å
Cell c
5.2300
Å
α Angle
118.17
°
β Angle
115.49
°
γ Angle
95.59
°
Space Group
Imm2
Point Group
mm2
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
20.31 4.3716 15.2 (1,0,0)
20.32 4.3706 15.1 (0,1,-1)
32.07 2.7913 32.2 (1,-1,1)
33.34 2.6871 59.9 (1,-1,-1)
34.47 2.6021 76.6 (1,1,0)
34.47 2.6017 76.5 (1,1,-2)
38.53 2.3364 46.3 (1,0,1)
38.53 2.3364 46.3 (2,-1,0)
38.54 2.3360 46.4 (0,1,-2)
38.54 2.3360 46.4 (1,-2,1)
39.36 2.2892 80.1 (0,1,1)
39.36 2.2891 40.0 (1,0,-2)
39.36 2.2891 40.0 (1,-2,0)
41.30 2.1858 36.3 (2,0,0)
41.31 2.1853 36.2 (0,2,-2)
41.82 2.1602 20.6 (2,1,-1)
41.83 2.1598 20.6 (1,2,-2)
42.08 2.1473 100.0 (2,1,-2)
42.34 2.1345 35.0 (2,0,-2)
50.75 1.7989 1.5 (2,-1,1)
50.76 1.7987 1.4 (1,-2,2)
53.86 1.7021 1.5 (2,1,0)
54.08 1.6957 2.7 (1,1,1)
54.09 1.6954 1.3 (1,1,-3)
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Energy Properties

Formation Energy/atom
-0.63998
eV/atom
Energy/atom
-24.43683
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.4368
eV/atom
Volume/atom
17.57
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
0.0341
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000320
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.333
Element Family
PostTransition-Noble
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
19.5003
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.903%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3921
smaller = more stable mixing
VEC
7.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.892
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251021
Reference Citation

The crystal structure and related material properties of ErTm(GaRu)2 were obtained from the Materials Project database (MP-ID: mp-3251021, 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_ErTm(GaRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23089053
_cell_length_b   5.22996520
_cell_length_c   5.22996560
_cell_angle_alpha   118.16597031
_cell_angle_beta   115.49435600
_cell_angle_gamma   95.59276156
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTm(GaRu)2
_chemical_formula_sum   'Er1 Tm1 Ga2 Ru2'
_cell_volume   105.41549575
_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
  Er  Er0  1  0.61142558  0.86148820  0.74993738  1.0
  Tm  Tm1  1  0.38903390  0.13896805  0.25006685  1.0
  Ga  Ga2  1  0.99998609  0.50040756  0.00042482  1.0
  Ga  Ga3  1  0.99998609  0.99956127  0.49957853  1.0
  Ru  Ru4  1  0.49949819  0.49978905  0.99970813  1.0
  Ru  Ru5  1  0.00007115  0.49978586  0.50028529  1.0
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