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Er3CoSi3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-568196 · Space group: C2/m (#12)

Basic Information

Formula
Er3CoSi3
MP-ID
mp-568196
Elements
3
Sites
14
Density
8.1155
g/cm³
Volume
263.94
ų
Cell a
4.1187
Å
Cell b
5.5623
Å
Cell c
12.5777
Å
α Angle
84.92
°
β Angle
80.58
°
γ Angle
68.27
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
7.13 12.4022 1.5 (0,0,1)
17.17 5.1647 1.9 (0,1,0)
22.74 3.9105 1.4 (0,1,-2)
23.49 3.7875 82.8 (1,1,1)
23.57 3.7747 12.0 (1,1,0)
25.54 3.4871 11.5 (1,1,2)
25.77 3.4573 1.6 (1,1,-1)
27.22 3.2764 43.0 (0,1,3)
28.05 3.1806 71.6 (0,1,-3)
28.79 3.1006 4.0 (0,0,4)
29.32 3.0462 12.3 (1,1,3)
29.65 3.0132 23.0 (1,1,-2)
33.25 2.6947 30.2 (0,1,4)
34.05 2.6333 38.4 (1,2,1)
34.05 2.6333 38.4 (1,-1,0)
34.18 2.6233 8.9 (0,1,-4)
34.22 2.6204 26.6 (1,2,0)
34.22 2.6204 26.6 (1,-1,1)
34.30 2.6144 100.0 (1,0,-3)
34.70 2.5852 46.8 (1,1,-3)
34.70 2.5852 46.8 (1,0,4)
34.74 2.5823 49.6 (0,2,0)
35.29 2.5436 11.7 (0,2,1)
35.43 2.5335 7.5 (1,2,2)
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Energy Properties

Formation Energy/atom
-0.76416
eV/atom
Energy/atom
-6.06595
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.0005
eV/atom
Volume/atom
18.85
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
0.0130
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.429

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0042
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3493
J/mol·K
Ω Parameter
1.7026
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.466%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3242
smaller = more stable mixing
VEC
8.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.571
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9141
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.495
Family
Er-rich Multi-Component
Matrix Element
Er · 0.429

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-568196
Reference Citation

The crystal structure and related material properties of Er3CoSi3 were obtained from the Materials Project database (MP-ID: mp-568196, 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_Er3CoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11868267
_cell_length_b   5.56231620
_cell_length_c   12.57764741
_cell_angle_alpha   84.92419100
_cell_angle_beta   80.57652550
_cell_angle_gamma   68.27012951
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3CoSi3
_chemical_formula_sum   'Er6 Co2 Si6'
_cell_volume   263.93657147
_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  0.74703705  0.73446782  0.77145809  1.0
  Er  Er1  1  0.40025556  0.28023713  0.91925074  1.0
  Er  Er2  1  0.59972007  0.71975243  0.08080844  1.0
  Er  Er3  1  0.47472375  0.67072599  0.37982651  1.0
  Er  Er4  1  0.25296368  0.26552078  0.22855186  1.0
  Er  Er5  1  0.52528857  0.32927587  0.62014800  1.0
  Co  Co6  1  0.75202374  0.07644459  0.41950693  1.0
  Co  Co7  1  0.24800451  0.92356559  0.58042639  1.0
  Si  Si8  1  0.05362606  0.13504492  0.75770297  1.0
  Si  Si9  1  0.13985288  0.26458801  0.45570622  1.0
  Si  Si10  1  0.86016575  0.73542672  0.54424177  1.0
  Si  Si11  1  0.94636619  0.86495651  0.24231112  1.0
  Si  Si12  1  0.88349456  0.15658577  0.07642510  1.0
  Si  Si13  1  0.11647864  0.84340685  0.92363487  1.0
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