Er2Fe2Si2C

High-Entropy Materials HEA Elasticity Data ELA

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

Materials Project API

Basic Information

Formula

Er2Fe2Si2C

MP-ID

mp-1025354

Elements

Sites

Density

8.2332

g/cm³

Volume

103.75

Å³

Cell a

5.5705

Cell b

5.5705

Cell c

6.6440

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

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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)

Get direct link

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

Å³

c/a Ratio

1.1927

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

131.673

GPa

G_VRH

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

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4840

Homogeneous Poisson ν

0.2380

Debye Temperature

607.0

Sound Velocity

3,529.4

m/s

Homogeneity

0.2380

Related Tasks

Related computation task IDs (5)

aaadmtbi aaadspac aaaeukyk aaafdivo aaagjrjn

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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

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

Get direct link