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Er7Tm3Ir4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292084 · Space group: P1 (#1)

Basic Information

Formula
Er7Tm3Ir4
MP-ID
mp-3292084
Elements
3
Sites
14
Density
11.6088
g/cm³
Volume
349.95
ų
Cell a
6.4383
Å
Cell b
7.0956
Å
Cell c
8.3634
Å
α Angle
96.26
°
β Angle
112.72
°
γ Angle
90.02
°
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
11.55 7.6602 13.8 (0,0,1)
14.92 5.9386 7.3 (1,0,-1)
14.93 5.9324 6.9 (1,0,0)
19.11 4.6451 1.0 (1,-1,0)
19.99 4.4424 68.2 (1,-1,-1)
20.01 4.4380 67.1 (1,1,0)
23.22 3.8301 14.9 (0,0,2)
24.54 3.6283 11.6 (1,1,-2)
24.56 3.6250 11.6 (1,-1,1)
26.57 3.3549 3.5 (0,2,-1)
28.87 3.0925 38.6 (1,-2,0)
28.87 3.0922 38.4 (1,2,-1)
29.13 3.0658 15.2 (0,2,1)
30.08 2.9712 10.7 (1,-2,-1)
30.10 2.9693 10.5 (1,2,0)
30.10 2.9693 7.9 (2,0,-2)
30.13 2.9662 7.8 (2,0,0)
30.53 2.9285 60.8 (2,-1,-1)
30.54 2.9275 60.4 (2,1,-1)
32.18 2.7819 42.4 (2,1,-2)
32.20 2.7802 42.5 (2,-1,0)
32.26 2.7753 42.2 (1,2,-2)
32.27 2.7742 42.1 (1,-2,1)
32.34 2.7683 80.7 (1,0,-3)
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Energy Properties

Formation Energy/atom
-0.79038
eV/atom
Energy/atom
-40.23885
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.2389
eV/atom
Volume/atom
25.00
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
0.0062
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0346
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6017
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.752%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4323
smaller = more stable mixing
VEC
11.357
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9417
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.476
Family
Er-rich Multi-Component
Matrix Element
Er · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3292084
Reference Citation

The crystal structure and related material properties of Er7Tm3Ir4 were obtained from the Materials Project database (MP-ID: mp-3292084, 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_Er7Tm3Ir4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43833143
_cell_length_b   7.09560203
_cell_length_c   8.36340216
_cell_angle_alpha   96.26276301
_cell_angle_beta   112.71948893
_cell_angle_gamma   90.01651095
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er7Tm3Ir4
_chemical_formula_sum   'Er7 Tm3 Ir4'
_cell_volume   349.94770426
_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  0.97191350  0.91830303  0.18306747  1.0
  Er  Er1  1  0.78835603  0.58147856  0.81630885  1.0
  Er  Er2  1  0.02774500  0.08189200  0.81635404  1.0
  Er  Er3  1  0.21181972  0.41813177  0.18353380  1.0
  Er  Er4  1  0.65365094  0.81777258  0.44003806  1.0
  Er  Er5  1  0.21330212  0.68191159  0.56003881  1.0
  Er  Er6  1  0.34664804  0.18221337  0.56027386  1.0
  Tm  Tm7  1  0.78629596  0.31815955  0.43954500  1.0
  Tm  Tm8  1  0.43140502  0.75003542  0.99997851  1.0
  Tm  Tm9  1  0.56852864  0.25010320  0.00019918  1.0
  Ir  Ir10  1  0.82681657  0.57183417  0.21776456  1.0
  Ir  Ir11  1  0.60932531  0.92800133  0.78302642  1.0
  Ir  Ir12  1  0.17255372  0.42783648  0.78182576  1.0
  Ir  Ir13  1  0.39163944  0.07232697  0.21804567  1.0
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