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Er2Fe2Si2C

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1025354 · Space group: C2/m (#12)

Basic Information

Formula
Er2Fe2Si2C
MP-ID
mp-1025354
Elements
4
Sites
7
Density
8.2332
g/cm³
Volume
103.75
ų
Cell a
5.5705
Å
Cell b
5.5705
Å
Cell c
6.6440
Å
α Angle
53.35
°
β Angle
53.35
°
γ Angle
40.74
°
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
17.30 5.1270 8.2 (1,1,1)
22.08 4.0265 16.7 (1,1,0)
25.49 3.4940 70.7 (1,0,0)
26.84 3.3220 33.1 (1,1,2)
34.84 2.5754 72.1 (2,1,1)
34.85 2.5744 26.7 (1,0,-1)
35.00 2.5635 20.6 (2,2,2)
35.03 2.5614 24.2 (0,0,2)
36.08 2.4896 31.8 (2,2,1)
36.10 2.4882 29.8 (1,1,-1)
37.34 2.4080 29.4 (2,1,2)
37.36 2.4071 100.0 (1,0,2)
40.89 2.2072 32.7 (2,1,0)
42.32 2.1358 23.8 (2,2,3)
42.34 2.1349 3.6 (1,1,3)
46.85 1.9390 34.4 (1,-1,0)
49.57 1.8390 2.5 (3,2,2)
49.60 1.8378 1.4 (1,0,-2)
50.31 1.8136 1.2 (2,0,1)
52.37 1.7470 3.6 (2,0,0)
52.73 1.7359 10.8 (3,2,3)
53.06 1.7258 5.9 (3,2,1)
53.08 1.7252 18.3 (2,1,-1)
53.22 1.7211 3.1 (1,1,-2)
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Energy Properties

Formation Energy/atom
-0.70011
eV/atom
Energy/atom
-7.29398
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.3612
eV/atom
Volume/atom
14.82
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
131.673
GPa
GVRH
83.433
GPa
Young's Modulus E
206.652
GPa
Poisson Ratio ν
0.238
Pugh Ratio K/G
1.578
Vickers Hardness Est.
12.602
GPa
Ductility
Ductile
Anisotropy
0.484
Lame λ
76.051
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.286
Element Family
Lanthanide
Solute Fraction
0.714
Interstitial Fraction
0.429

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
1.0910
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.636%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4157
smaller = more stable mixing
VEC
7.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.224
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9751
SS Former
0
Phase Tendency
AM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4840
Homogeneous Poisson ν
0.2380
Debye Temperature
607.0
K
Sound Velocity
3,529.4
m/s
Homogeneity
0.2380

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025354
Reference Citation

The crystal structure and related material properties of Er2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-1025354, 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_Er2Fe2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57049492
_cell_length_b   5.57049492
_cell_length_c   6.64401704
_cell_angle_alpha   53.34794932
_cell_angle_beta   53.34794932
_cell_angle_gamma   40.74056333
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Fe2Si2C
_chemical_formula_sum   'Er2 Fe2 Si2 C1'
_cell_volume   103.74577599
_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  0.44187688  0.44187688  0.29208148  1.0
  Er  Er1  1  0.55812312  0.55812312  0.70791852  1.0
  Fe  Fe2  1  0.79823239  0.79823239  0.09666820  1.0
  Fe  Fe3  1  0.20176761  0.20176761  0.90333180  1.0
  Si  Si4  1  0.83908381  0.83908381  0.71510963  1.0
  Si  Si5  1  0.16091619  0.16091619  0.28489037  1.0
  C  C6  1  -0.00000000  -0.00000000  0.00000000  1.0
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