Pr2Co2SiC

High-Entropy Materials HEA

MP-ID: mp-1071216 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pr2Co2SiC

MP-ID

mp-1071216

Elements

Sites

Density

6.7529

g/cm³

Volume

108.14

Å³

Cell a

5.7946

Cell b

5.7946

Cell c

5.7946

α Angle

140.14

β Angle

117.23

γ Angle

76.99

Space Group

Immm

Point Group

mmm

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
17.65	5.0248	9.3	(1,0,0)
19.57	4.5353	1.9	(1,1,-1)
26.97	3.3055	100.0	(0,0,1)
29.60	3.0178	24.3	(1,-1,1)
33.14	2.7033	72.6	(2,1,-1)
33.55	2.6713	66.7	(1,1,0)
35.74	2.5124	46.7	(2,0,0)
37.46	2.4011	71.8	(1,2,-1)
38.84	2.3185	51.1	(1,0,1)
39.75	2.2676	7.6	(2,2,-2)
45.94	1.9754	30.1	(1,-1,-1)
46.22	1.9641	9.3	(2,-1,1)
48.45	1.8789	9.5	(2,1,0)
49.59	1.8384	1.3	(0,1,1)
50.94	1.7928	5.6	(1,-1,2)
52.69	1.7373	9.7	(3,2,-2)
54.81	1.6749	6.3	(3,0,0)
55.08	1.6672	39.5	(2,0,1)
55.61	1.6528	8.3	(0,0,2)
55.76	1.6486	5.0	(2,3,-2)
57.81	1.5949	29.4	(1,2,0)
59.53	1.5529	20.9	(1,1,1)
61.32	1.5118	7.1	(3,3,-3)
61.45	1.5089	8.8	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.42189

eV/atom

Energy/atom

-6.84090

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.8409

eV/atom

Volume/atom

18.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.1589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4941

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

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Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071216

Reference Citation

The crystal structure and related material properties of Pr2Co2SiC were obtained from the Materials Project database (MP-ID: mp-1071216, 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

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Raw CIF Data

# generated using pymatgen
data_Pr2Co2SiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79459966
_cell_length_b   5.79459966
_cell_length_c   5.79459966
_cell_angle_alpha   140.13675699
_cell_angle_beta   117.22993687
_cell_angle_gamma   76.98894298
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Co2SiC
_chemical_formula_sum   'Pr2 Co2 Si1 C1'
_cell_volume   108.14161224
_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  0.69024800  0.19024800  0.50000000  1.0
  Pr  Pr1  1  0.30975200  0.80975200  0.50000000  1.0
  Co  Co2  1  0.79445500  0.50000000  0.29445500  1.0
  Co  Co3  1  0.20554500  0.50000000  0.70554500  1.0
  Si  Si4  1  0.00000000  0.00000000  0.00000000  1.0
  C  C5  1  0.50000000  0.50000000  0.00000000  1.0

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