Er2Cr2C3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078190 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Er2Cr2C3

MP-ID

mp-1078190

Elements

Sites

Density

8.6699

g/cm³

Volume

90.89

Å³

Cell a

5.4570

Cell b

5.4570

Cell c

5.4885

α Angle

74.85

β Angle

74.85

γ Angle

35.33

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
16.80	5.2781	2.0	(0,0,1)
20.85	4.2599	31.9	(1,1,1)
27.74	3.2162	43.3	(1,1,-1)
28.39	3.1438	40.0	(1,0,0)
31.85	2.8096	3.1	(1,0,1)
33.78	2.6536	47.5	(1,1,2)
33.97	2.6390	15.4	(0,0,2)
34.44	2.6041	100.0	(1,0,-1)
35.26	2.5457	22.9	(2,2,1)
35.92	2.5002	36.4	(2,2,0)
38.31	2.3494	1.8	(2,1,0)
38.83	2.3194	88.9	(2,1,1)
42.44	2.1299	4.2	(2,2,2)
42.80	2.1130	26.3	(1,0,2)
42.91	2.1075	17.3	(1,1,-2)
44.13	2.0522	2.3	(2,2,-1)
45.18	2.0071	9.6	(2,1,-1)
46.52	1.9522	2.1	(2,1,2)
46.81	1.9406	4.2	(1,0,-2)
51.98	1.7594	7.5	(0,0,3)
53.52	1.7121	21.5	(3,2,0)
54.97	1.6705	5.0	(2,2,3)
55.10	1.6668	1.1	(3,3,0)
55.49	1.6559	17.9	(1,-1,0)

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Energy Properties

Formation Energy/atom

-0.32615

eV/atom

Energy/atom

-8.34536

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6305

eV/atom

Volume/atom

12.98

Å³

c/a Ratio

1.0058

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0121

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.8335

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.226%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5670

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.878

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

C-rich Multi-Component

Matrix Element

C · 0.429

Related Tasks

Related computation task IDs (5)

aaadmpsw aaadsmlg aaaemayw aaaeupfj aaafsqzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078190

Reference Citation

The crystal structure and related material properties of Er2Cr2C3 were obtained from the Materials Project database (MP-ID: mp-1078190, 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…

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Raw CIF Data

# generated using pymatgen
data_Er2Cr2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45702983
_cell_length_b   5.45702983
_cell_length_c   5.48851511
_cell_angle_alpha   74.85089214
_cell_angle_beta   74.85089214
_cell_angle_gamma   35.32807395
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Cr2C3
_chemical_formula_sum   'Er2 Cr2 C3'
_cell_volume   90.88829304
_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  0.39297557  0.39297557  0.81705763  1.0
  Er  Er1  1  0.60702443  0.60702443  0.18294237  1.0
  Cr  Cr2  1  0.15578389  0.15578389  0.61086651  1.0
  Cr  Cr3  1  0.84421611  0.84421611  0.38913349  1.0
  C  C4  1  0.00000000  0.00000000  0.50000000  1.0
  C  C5  1  0.71719261  0.71719261  0.73283960  1.0
  C  C6  1  0.28280739  0.28280739  0.26716040  1.0

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