Gd2Cr2C3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078248 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Gd2Cr2C3

MP-ID

mp-1078248

Elements

Sites

Density

7.8155

g/cm³

Volume

96.57

Å³

Cell a

5.4760

Cell b

5.4760

Cell c

5.6268

α Angle

75.62

β Angle

75.62

γ Angle

36.37

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
16.32	5.4313	1.1	(0,0,1)
17.66	5.0217	1.5	(1,1,0)
20.72	4.2878	22.7	(1,1,1)
27.15	3.2841	42.2	(1,1,-1)
27.57	3.2355	40.0	(1,0,0)
30.96	2.8886	2.0	(1,0,1)
32.98	2.7156	13.9	(0,0,2)
33.15	2.7024	49.7	(1,1,2)
33.41	2.6822	100.0	(1,0,-1)
35.24	2.5466	24.9	(2,2,1)
35.76	2.5109	31.4	(2,2,0)
38.18	2.3571	85.7	(2,1,1)
41.58	2.1721	25.6	(1,0,2)
41.74	2.1638	16.6	(1,1,-2)
42.15	2.1439	2.7	(2,2,2)
43.48	2.0813	3.8	(2,2,-1)
44.13	2.0520	10.1	(2,1,-1)
45.37	1.9989	5.1	(1,0,-2)
45.63	1.9883	2.9	(2,1,2)
50.41	1.8104	7.5	(0,0,3)
52.87	1.7317	21.4	(3,2,0)
53.63	1.7089	18.7	(1,-1,0)
54.16	1.6934	4.3	(2,2,3)
54.85	1.6739	1.4	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.26505

eV/atom

Energy/atom

-11.00095

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2456

eV/atom

Volume/atom

13.80

Å³

c/a Ratio

1.0276

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.4405

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.128820

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

0.3246

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.434%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5809

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-74.998

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

C-rich Multi-Component

Matrix Element

C · 0.429

Related Tasks

Related computation task IDs (5)

aaadmusk aaadsawt aaaelyvq aaaeusre aaafjibn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078248

Reference Citation

The crystal structure and related material properties of Gd2Cr2C3 were obtained from the Materials Project database (MP-ID: mp-1078248, 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_Gd2Cr2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47595319
_cell_length_b   5.47595319
_cell_length_c   5.62681339
_cell_angle_alpha   75.62417286
_cell_angle_beta   75.62417286
_cell_angle_gamma   36.36739465
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2Cr2C3
_chemical_formula_sum   'Gd2 Cr2 C3'
_cell_volume   96.57112106
_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
  Gd  Gd0  1  0.39660948  0.39660948  0.81810675  1.0
  Gd  Gd1  1  0.60339052  0.60339052  0.18189325  1.0
  Cr  Cr2  1  0.15737888  0.15737888  0.60782319  1.0
  Cr  Cr3  1  0.84262112  0.84262112  0.39217681  1.0
  C  C4  1  0.00000000  0.00000000  0.50000000  1.0
  C  C5  1  0.71004613  0.71004613  0.72594987  1.0
  C  C6  1  0.28995387  0.28995387  0.27405013  1.0

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