GdNiC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1065668 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

GdNiC2

MP-ID

mp-1065668

Elements

Sites

Density

8.0102

g/cm³

Volume

49.75

Å³

Cell a

3.7558

Cell b

3.7558

Cell c

3.6770

α Angle

90.00

β Angle

90.00

γ Angle

106.45

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
24.20	3.6770	11.7	(0,0,1)
24.72	3.6021	29.3	(0,1,0)
24.72	3.6020	29.3	(1,0,0)
29.70	3.0085	42.1	(1,-1,0)
34.87	2.5731	100.0	(0,1,1)
34.87	2.5731	100.0	(1,0,1)
38.67	2.3284	47.5	(1,-1,1)
40.10	2.2485	34.7	(1,1,0)
47.39	1.9182	8.9	(1,1,1)
49.58	1.8385	23.2	(0,0,2)
49.78	1.8317	17.1	(1,-2,0)
49.78	1.8317	17.1	(2,-1,0)
50.69	1.8010	13.1	(0,2,0)
50.69	1.8010	13.1	(2,0,0)
56.10	1.6395	9.8	(1,-2,1)
56.10	1.6395	9.8	(2,-1,1)
56.17	1.6375	6.7	(0,1,2)
56.17	1.6375	6.7	(1,0,2)
56.93	1.6174	13.0	(0,2,1)
56.93	1.6174	13.0	(2,0,1)
58.87	1.5688	12.9	(1,-1,2)
61.66	1.5042	2.5	(2,-2,0)
64.01	1.4545	3.0	(1,2,0)
64.01	1.4545	3.0	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.30420

eV/atom

Energy/atom

-9.88376

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2022

eV/atom

Volume/atom

12.44

Å³

c/a Ratio

0.9790

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.1877

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.144490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3271

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.036%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5572

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-72.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

C · 0.500

Related Tasks

Related computation task IDs (5)

aaacirwd aaadrgqs aaaehcyr aaaeusiq aaafwxtw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1065668

Reference Citation

The crystal structure and related material properties of GdNiC2 were obtained from the Materials Project database (MP-ID: mp-1065668, 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_GdNiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75583333
_cell_length_b   3.75583963
_cell_length_c   3.67701697
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.45281435
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdNiC2
_chemical_formula_sum   'Gd1 Ni1 C2'
_cell_volume   49.74526331
_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  0.00035511  0.99964589  0.00000000  1.0
  Ni  Ni1  1  0.61113051  0.38886949  0.50000000  1.0
  C  C2  1  0.45385989  0.85034452  0.50000000  1.0
  C  C3  1  0.14965548  0.54614011  0.50000000  1.0

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