Navigation

HEAS Data Platform · Materials Science Database

Y3ErIn4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3254918 · Space group: Cmcm (#63)

Basic Information

Formula
Y3ErIn4
MP-ID
mp-3254918
Elements
3
Sites
16
Density
7.0937
g/cm³
Volume
418.20
ų
Cell a
6.5494
Å
Cell b
6.5494
Å
Cell c
9.8201
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
96.87
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
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
13.62 6.5023 2.9 (1,0,0)
22.69 3.9184 1.6 (1,0,2)
30.58 2.9238 1.9 (1,0,3)
30.62 2.9197 1.8 (2,-1,1)
33.05 2.7108 100.0 (2,0,2)
33.52 2.6731 4.8 (2,1,1)
36.60 2.4550 18.7 (0,0,4)
36.68 2.4502 18.7 (2,-2,0)
40.36 2.2346 4.3 (2,-1,3)
41.57 2.1726 12.4 (2,2,0)
52.79 1.7343 11.8 (2,-2,4)
56.57 1.6270 8.9 (2,2,4)
56.62 1.6256 8.9 (4,0,0)
57.46 1.6037 2.6 (2,1,5)
57.54 1.6017 2.6 (4,-1,1)
61.10 1.5166 1.5 (3,2,3)
61.13 1.5160 1.5 (4,1,1)
63.65 1.4619 12.2 (2,0,6)
63.75 1.4599 6.1 (4,-2,2)
63.75 1.4599 6.1 (2,-4,2)
67.40 1.3894 1.2 (4,1,3)
67.40 1.3894 1.2 (1,4,3)
68.48 1.3701 1.0 (3,-2,5)
69.33 1.3554 8.7 (4,0,4)
Get direct link

Energy Properties

Formation Energy/atom
-0.59983
eV/atom
Energy/atom
-23.74740
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.7474
eV/atom
Volume/atom
26.14
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0355
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.004870
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.6145
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.512%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2776
smaller = more stable mixing
VEC
4.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.694
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.510
Family
In-rich Multi-Component
Matrix Element
In · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3254918
Reference Citation

The crystal structure and related material properties of Y3ErIn4 were obtained from the Materials Project database (MP-ID: mp-3254918, 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_Y3ErIn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54936027
_cell_length_b   6.54936002
_cell_length_c   9.82006738
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.87374868
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3ErIn4
_chemical_formula_sum   'Y6 Er2 In8'
_cell_volume   418.19549860
_cell_formula_units_Z   2
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
  Y  Y0  1  0.52995143  0.52995143  0.25000000  1.0
  Y  Y1  1  0.47004857  0.47004857  0.75000000  1.0
  Y  Y2  1  0.24832534  0.75167466  0.50000000  1.0
  Y  Y3  1  0.24832534  0.75167466  0.00000000  1.0
  Y  Y4  1  0.75167466  0.24832534  0.50000000  1.0
  Y  Y5  1  0.75167466  0.24832534  0.00000000  1.0
  Er  Er6  1  0.97336877  0.97336877  0.25000000  1.0
  Er  Er7  1  0.02663123  0.02663123  0.75000000  1.0
  In  In8  1  0.24966152  0.24966152  0.02279711  1.0
  In  In9  1  0.75033848  0.75033848  0.97720289  1.0
  In  In10  1  0.24966152  0.24966152  0.47720289  1.0
  In  In11  1  0.75033848  0.75033848  0.52279711  1.0
  In  In12  1  0.47801306  0.02279744  0.25000000  1.0
  In  In13  1  0.97720256  0.52198694  0.75000000  1.0
  In  In14  1  0.52198694  0.97720256  0.75000000  1.0
  In  In15  1  0.02279744  0.47801306  0.25000000  1.0
Get direct link