Er2Re2Si2C

High-Entropy Materials HEA

MP-ID: mp-1025362 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Er2Re2Si2C

MP-ID

mp-1025362

Elements

Sites

Density

10.8622

g/cm³

Volume

118.49

Å³

Cell a

5.8003

Cell b

5.8003

Cell c

6.8846

α Angle

55.19

β Angle

55.19

γ Angle

40.11

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
16.21	5.4672	24.8	(0,0,1)
20.53	4.3269	4.9	(1,1,0)
24.63	3.6143	11.7	(1,0,0)
25.87	3.4439	15.2	(1,0,1)
25.89	3.4407	9.1	(1,1,2)
32.76	2.7336	3.0	(0,0,2)
33.00	2.7146	5.2	(1,0,-1)
33.31	2.6894	44.2	(1,1,-1)
33.50	2.6749	95.9	(2,1,1)
33.77	2.6543	12.1	(2,2,2)
34.06	2.6321	14.0	(2,2,1)
35.80	2.5079	100.0	(1,0,2)
38.55	2.3352	22.4	(2,1,0)
40.37	2.2340	4.9	(1,1,3)
41.01	2.2008	28.9	(2,2,3)
45.61	1.9889	29.2	(1,-1,0)
46.46	1.9546	3.0	(1,0,-2)
47.59	1.9106	2.5	(3,2,2)
48.72	1.8691	3.0	(1,-1,1)
49.06	1.8569	4.6	(1,1,-2)
49.41	1.8446	7.4	(2,1,-1)
50.00	1.8240	4.2	(1,0,3)
50.05	1.8224	2.4	(0,0,3)
50.51	1.8070	8.0	(3,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.61697

eV/atom

Energy/atom

-8.34744

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.3474

eV/atom

Volume/atom

16.93

Å³

c/a Ratio

1.1869

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

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

2.2945

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4191

smaller = more stable mixing

VEC

7.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.399

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadawsp aaadoobz aaadvryq aaaespem aaafbjty

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025362

Reference Citation

The crystal structure and related material properties of Er2Re2Si2C were obtained from the Materials Project database (MP-ID: mp-1025362, 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_Er2Re2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80028357
_cell_length_b   5.80028357
_cell_length_c   6.88460156
_cell_angle_alpha   55.18589995
_cell_angle_beta   55.18589995
_cell_angle_gamma   40.10745538
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Re2Si2C
_chemical_formula_sum   'Er2 Re2 Si2 C1'
_cell_volume   118.49464187
_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  0.42801900  0.42801900  0.29879700  1.0
  Er  Er1  1  0.57198100  0.57198100  0.70120300  1.0
  Re  Re2  1  0.79234400  0.79234400  0.09392300  1.0
  Re  Re3  1  0.20765600  0.20765600  0.90607700  1.0
  Si  Si4  1  0.85872400  0.85872400  0.67912600  1.0
  Si  Si5  1  0.14127600  0.14127600  0.32087400  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link