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Er3Sc2In2Bi

High-Entropy Materials HEA

MP-ID: mp-3254650 · Space group: Amm2 (#38)

Basic Information

Formula
Er3Sc2In2Bi
MP-ID
mp-3254650
Elements
4
Sites
16
Density
8.1248
g/cm³
Volume
421.15
ų
Cell a
8.7851
Å
Cell b
8.7606
Å
Cell c
6.3128
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.91
°
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
11.65 7.5939 10.3 (1,-1,0)
14.03 6.3128 3.6 (0,0,1)
18.25 4.8600 2.3 (1,0,1)
20.22 4.3925 25.7 (2,-1,0)
20.27 4.3803 19.0 (1,-2,0)
24.74 3.5988 2.3 (1,-2,1)
27.41 3.2538 3.5 (2,-2,1)
28.27 3.1564 80.8 (0,0,2)
30.66 2.9158 1.8 (1,0,2)
30.67 2.9147 11.0 (1,-1,2)
31.08 2.8771 10.7 (3,-1,0)
31.12 2.8737 12.3 (3,-2,0)
31.19 2.8680 16.1 (2,-3,0)
34.25 2.6180 100.0 (3,-1,1)
34.29 2.6154 73.2 (3,-2,1)
34.34 2.6111 72.5 (2,-3,1)
35.01 2.5632 42.1 (2,-1,2)
35.04 2.5608 26.8 (1,-2,2)
35.36 2.5384 8.7 (3,0,0)
35.46 2.5313 22.4 (3,-3,0)
36.99 2.4300 1.3 (2,0,2)
37.04 2.4272 4.4 (2,-2,2)
41.10 2.1963 1.3 (4,-2,0)
42.52 2.1263 4.8 (3,-1,2)
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Energy Properties

Formation Energy/atom
-0.61451
eV/atom
Energy/atom
-29.14361
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.1436
eV/atom
Volume/atom
26.32
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
0.1004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000240
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.375
Element Family
Lanthanide
Solute Fraction
0.625
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3209
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.9819
J/mol·K
Ω Parameter
1.5651
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.555%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2892
smaller = more stable mixing
VEC
6.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.155
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9528
SS Former
1
Phase Tendency
SS

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3254650
Reference Citation

The crystal structure and related material properties of Er3Sc2In2Bi were obtained from the Materials Project database (MP-ID: mp-3254650, 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_Er3Sc2In2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78509099
_cell_length_b   8.76060152
_cell_length_c   6.31278516
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.90782943
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Sc2In2Bi
_chemical_formula_sum   'Er6 Sc4 In4 Bi2'
_cell_volume   421.14771003
_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
  Er  Er0  1  0.76968794  0.76046541  0.75000000  1.0
  Er  Er1  1  0.23031206  0.99077747  0.75000000  1.0
  Er  Er2  1  0.00000000  0.23843884  0.75000000  1.0
  Er  Er3  1  0.23649362  0.23706707  0.25000000  1.0
  Er  Er4  1  0.76350638  0.00057345  0.25000000  1.0
  Er  Er5  1  1.00000000  0.76322460  0.25000000  1.0
  Sc  Sc6  1  0.67122886  0.33800093  0.00945527  1.0
  Sc  Sc7  1  0.32877114  0.66677307  0.00945527  1.0
  Sc  Sc8  1  0.32877114  0.66677307  0.49054473  1.0
  Sc  Sc9  1  0.67122886  0.33800093  0.49054473  1.0
  In  In10  1  0.00000000  0.59326154  0.75000000  1.0
  In  In11  1  0.59937063  0.60260582  0.25000000  1.0
  In  In12  1  0.40062937  0.00323619  0.25000000  1.0
  In  In13  1  1.00000000  0.40238759  0.25000000  1.0
  Bi  Bi14  1  0.39937603  0.39889404  0.75000000  1.0
  Bi  Bi15  1  0.60062397  0.99951800  0.75000000  1.0
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