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Er3TaGa2Ir3

High-Entropy Materials HEA

MP-ID: mp-3245088 · Space group: Amm2 (#38)

Basic Information

Formula
Er3TaGa2Ir3
MP-ID
mp-3245088
Elements
4
Sites
9
Density
13.4651
g/cm³
Volume
172.50
ų
Cell a
6.9807
Å
Cell b
6.9807
Å
Cell c
4.1754
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
122.02
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
14.51 6.1061 1.8 (1,-1,0,0)
14.97 5.9185 10.0 (1,0,-1,0)
25.54 3.4881 19.8 (2,-1,-1,0)
26.12 3.4118 18.4 (1,0,-1,1)
26.34 3.3831 5.3 (1,1,-2,0)
29.25 3.0531 8.9 (2,-2,0,0)
30.20 2.9592 3.5 (2,0,-2,0)
33.48 2.6769 69.5 (2,-1,-1,1)
34.11 2.6285 36.0 (1,1,-2,1)
36.46 2.4645 43.2 (2,-2,0,1)
37.24 2.4143 100.0 (2,0,-2,1)
39.21 2.2974 15.4 (3,-2,-1,0)
39.77 2.2666 23.5 (3,-1,-2,0)
40.68 2.2179 7.3 (2,1,-3,0)
43.34 2.0877 46.8 (0,0,0,2)
44.51 2.0354 16.0 (3,-3,0,0)
45.04 2.0128 10.6 (3,-2,-1,1)
45.54 1.9920 18.6 (3,-1,-2,1)
46.01 1.9728 26.8 (3,0,-3,0)
46.10 1.9688 1.3 (1,0,-1,2)
46.36 1.9587 19.0 (2,1,-3,1)
49.84 1.8296 1.9 (3,-3,0,1)
50.98 1.7914 6.3 (2,-1,-1,2)
51.21 1.7837 4.1 (3,0,-3,1)
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Energy Properties

Formation Energy/atom
-0.93600
eV/atom
Energy/atom
-37.63953
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.6395
eV/atom
Volume/atom
19.17
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
2.2981
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.035%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4009
smaller = more stable mixing
VEC
8.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.231
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3245088
Reference Citation

The crystal structure and related material properties of Er3TaGa2Ir3 were obtained from the Materials Project database (MP-ID: mp-3245088, 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_Er3TaGa2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98068430
_cell_length_b   6.98068417
_cell_length_c   4.17537627
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.02334020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3TaGa2Ir3
_chemical_formula_sum   'Er3 Ta1 Ga2 Ir3'
_cell_volume   172.50492165
_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  0.39625954  0.39625954  0.50000000  1.0
  Er  Er1  1  0.58127659  0.00658818  0.50000000  1.0
  Er  Er2  1  0.00658818  0.58127659  0.50000000  1.0
  Ta  Ta3  1  0.76001506  0.76001506  0.00000000  1.0
  Ga  Ga4  1  0.24941645  0.00312944  0.00000000  1.0
  Ga  Ga5  1  0.00312944  0.24941645  0.00000000  1.0
  Ir  Ir6  1  0.67460882  0.35021397  0.00000000  1.0
  Ir  Ir7  1  0.35021397  0.67460882  0.00000000  1.0
  Ir  Ir8  1  0.97849096  0.97849096  0.50000000  1.0
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