Pr2Fe2Si2C

High-Entropy Materials HEA

MP-ID: mp-1025194 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr2Fe2Si2C

MP-ID

mp-1025194

Elements

Sites

Density

6.4065

g/cm³

Volume

119.67

Å³

Cell a

5.7700

Cell b

5.7700

Cell c

7.0098

α Angle

54.94

β Angle

54.94

γ Angle

40.42

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
15.99	5.5432	3.5	(0,0,1)
16.71	5.3067	4.8	(1,1,1)
20.74	4.2819	18.9	(1,1,0)
24.63	3.6144	99.3	(1,0,0)
25.44	3.5014	55.9	(1,1,2)
25.71	3.4647	4.3	(1,0,1)
32.30	2.7716	32.1	(0,0,2)
32.89	2.7229	33.7	(0,1,-1)
32.89	2.7229	33.7	(1,0,-1)
33.37	2.6855	61.8	(1,1,-1)
33.63	2.6649	100.0	(2,1,1)
33.78	2.6534	49.8	(2,2,2)
34.45	2.6033	44.8	(2,2,1)
35.35	2.5388	78.0	(1,0,2)
35.35	2.5388	78.0	(0,1,2)
36.05	2.4916	52.2	(2,1,2)
38.80	2.3210	68.7	(2,1,0)
39.56	2.2780	16.6	(1,1,3)
40.50	2.2271	31.5	(2,2,3)
42.21	2.1409	1.3	(2,2,0)
45.50	1.9935	58.8	(1,-1,0)
46.13	1.9676	2.4	(1,0,-2)
47.79	1.9031	5.8	(3,2,2)
48.87	1.8638	3.1	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.57379

eV/atom

Energy/atom

-7.23274

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9352

eV/atom

Volume/atom

17.10

Å³

c/a Ratio

1.2149

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

1.0012

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.131%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4577

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmtcd aaaeutcz aaaeywww aaafdean aaahhxmm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025194

Reference Citation

The crystal structure and related material properties of Pr2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-1025194, 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_Pr2Fe2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77000975
_cell_length_b   5.77000994
_cell_length_c   7.00981694
_cell_angle_alpha   54.94184462
_cell_angle_beta   54.94184030
_cell_angle_gamma   40.42270786
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Fe2Si2C
_chemical_formula_sum   'Pr2 Fe2 Si2 C1'
_cell_volume   119.66692220
_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  0.44318692  0.44318692  0.30152584  1.0
  Pr  Pr1  1  0.55681308  0.55681308  0.69847416  1.0
  Fe  Fe2  1  0.80779004  0.80779004  0.08313339  1.0
  Fe  Fe3  1  0.19220996  0.19220996  0.91686661  1.0
  Si  Si4  1  0.81394243  0.81394243  0.75236351  1.0
  Si  Si5  1  0.18605757  0.18605757  0.24763649  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

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