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Er3(CuSn)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095537 · Space group: Immm (#71)

Basic Information

Formula
Er3(CuSn)4
MP-ID
mp-1095537
Elements
3
Sites
11
Density
9.0349
g/cm³
Volume
226.21
ų
Cell a
8.3953
Å
Cell b
8.3953
Å
Cell c
8.3953
Å
α Angle
149.19
°
β Angle
131.22
°
γ Angle
58.82
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
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
22.29 3.9883 2.8 (2,1,-1)
24.34 3.6567 1.8 (2,2,-2)
25.70 3.4669 10.1 (1,-1,1)
26.71 3.3380 3.2 (1,1,0)
27.09 3.2912 6.6 (1,2,-1)
28.49 3.1327 4.1 (2,0,0)
33.24 2.6953 29.5 (3,2,-2)
33.30 2.6907 50.9 (1,0,1)
33.30 2.6907 50.9 (1,-2,1)
34.24 2.6186 100.0 (2,2,-1)
35.69 2.5159 1.3 (3,1,-1)
36.74 2.4463 3.7 (2,3,-2)
36.87 2.4378 16.8 (3,3,-3)
37.69 2.3869 3.7 (2,1,0)
37.69 2.3869 3.7 (0,3,-2)
40.44 2.2304 43.6 (1,-1,-1)
43.32 2.0885 23.1 (3,0,0)
45.33 2.0007 6.6 (4,3,-3)
45.37 1.9988 21.9 (3,2,-1)
45.48 1.9942 2.0 (4,2,-2)
45.93 1.9759 9.9 (2,0,1)
48.53 1.8758 1.9 (0,0,2)
48.53 1.8758 1.9 (2,-2,0)
49.88 1.8284 3.7 (4,4,-4)
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Energy Properties

Formation Energy/atom
-0.48668
eV/atom
Energy/atom
-4.68107
eV/atom
Energy above Hull
0.0011
eV/atom
Uncorrected Energy
-4.6811
eV/atom
Volume/atom
20.56
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
0.0243
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.364
Element Family
3d-TM
Solute Fraction
0.636
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0901
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0628
J/mol·K
Ω Parameter
2.5036
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.471%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3084
smaller = more stable mixing
VEC
8.727
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.231
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9922
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.573
Family
Cu-rich Multi-Component
Matrix Element
Cu · 0.364

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1095537
Reference Citation

The crystal structure and related material properties of Er3(CuSn)4 were obtained from the Materials Project database (MP-ID: mp-1095537, 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_Er3(CuSn)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39526446
_cell_length_b   8.39526446
_cell_length_c   8.39526472
_cell_angle_alpha   149.18549315
_cell_angle_beta   131.21835980
_cell_angle_gamma   58.81783001
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3(CuSn)4
_chemical_formula_sum   'Er3 Cu4 Sn4'
_cell_volume   226.21016039
_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  0.00000000  0.00000000  0.00000000  1.0
  Er  Er1  1  0.36891800  0.86891800  0.50000000  1.0
  Er  Er2  1  0.63108200  0.13108200  0.50000000  1.0
  Cu  Cu3  1  0.01687100  0.32798300  0.68888900  1.0
  Cu  Cu4  1  0.63909400  0.32798300  0.31111100  1.0
  Cu  Cu5  1  0.98312900  0.67201700  0.31111100  1.0
  Cu  Cu6  1  0.36090600  0.67201700  0.68888900  1.0
  Sn  Sn7  1  0.21573800  0.21573800  0.00000000  1.0
  Sn  Sn8  1  0.78426200  0.78426200  0.00000000  1.0
  Sn  Sn9  1  0.29648000  0.50000000  0.79648000  1.0
  Sn  Sn10  1  0.70352000  0.50000000  0.20352000  1.0
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