PrNiC2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9312 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

PrNiC2

MP-ID

mp-9312

Elements

Sites

Density

6.8817

g/cm³

Volume

53.96

Å³

Cell a

3.9094

Cell b

3.7994

Cell c

3.7994

α Angle

107.03

β Angle

90.00

γ Angle

90.00

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
22.75	3.9094	4.5	(1,0,0)
24.50	3.6328	12.1	(0,0,1)
24.50	3.6328	12.1	(0,1,0)
29.23	3.0548	19.1	(0,1,-1)
33.68	2.6612	100.0	(1,1,0)
37.36	2.4071	23.3	(1,1,-1)
39.91	2.2591	16.1	(0,1,1)
46.42	1.9560	3.6	(1,1,1)
46.46	1.9547	13.0	(2,0,0)
49.07	1.8567	8.2	(0,1,-2)
49.07	1.8567	8.2	(0,2,-1)
50.23	1.8164	6.0	(0,0,2)
50.23	1.8164	6.0	(0,2,0)
53.21	1.7213	6.3	(2,1,0)
54.73	1.6771	4.4	(1,1,-2)
54.73	1.6771	4.4	(1,2,-1)
55.81	1.6473	6.1	(1,0,2)
55.81	1.6473	6.1	(1,2,0)
55.84	1.6465	6.6	(2,1,-1)
60.63	1.5274	1.0	(0,2,-2)
62.87	1.4782	8.2	(2,1,1)
63.63	1.4623	1.3	(0,1,2)
63.63	1.4623	1.3	(0,2,1)
65.62	1.4227	7.3	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.22986

eV/atom

Energy/atom

-7.48926

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6543

eV/atom

Volume/atom

13.49

Å³

c/a Ratio

0.9719

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

141.136

GPa

G_VRH

84.913

GPa

Young's Modulus E

212.186

GPa

Poisson Ratio ν

0.249

Pugh Ratio K/G

1.662

Vickers Hardness Est.

11.836

GPa

Ductility

Ductile

Anisotropy

0.399

Lame λ

84.527

GPa

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

1.1727

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5842

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

C · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3990

Homogeneous Poisson ν

0.2490

Debye Temperature

679.2

Sound Velocity

3,899.5

m/s

Homogeneity

0.2490

Related Tasks

Related computation task IDs (5)

aaadmtzn aaadsagc aaaegznw aaaeuqzb aaafxhut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9312

Reference Citation

The crystal structure and related material properties of PrNiC2 were obtained from the Materials Project database (MP-ID: mp-9312, 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_PrNiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90938903
_cell_length_b   3.79943319
_cell_length_c   3.79943470
_cell_angle_alpha   107.03199329
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNiC2
_chemical_formula_sum   'Pr1 Ni1 C2'
_cell_volume   53.95960817
_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
  Pr  Pr0  1  0.00000000  0.00242934  0.99757066  1.0
  Ni  Ni1  1  0.50000000  0.61388421  0.38611579  1.0
  C  C2  1  0.50000000  0.45462125  0.84593480  1.0
  C  C3  1  0.50000000  0.15406520  0.54537875  1.0

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