Cr3PC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078492 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Cr3PC

MP-ID

mp-1078492

Elements

Sites

Density

6.2481

g/cm³

Volume

105.76

Å³

Cell a

5.1210

Cell b

5.1210

Cell c

7.2582

α Angle

90.00

β Angle

90.00

γ Angle

146.25

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
18.10	4.9005	4.2	(1,-1,0)
31.44	2.8454	2.3	(1,0,0)
33.84	2.6491	4.7	(1,0,1)
36.68	2.4502	14.5	(2,-2,0)
38.79	2.3215	17.2	(2,-2,1)
40.28	2.2392	100.0	(1,0,2)
41.05	2.1990	73.6	(2,-1,0)
41.63	2.1694	86.9	(1,-1,3)
42.98	2.1045	94.3	(2,-1,1)
44.62	2.0307	44.5	(2,-2,2)
48.40	1.8807	12.8	(2,-1,2)
49.45	1.8432	35.1	(1,0,3)
50.28	1.8145	17.0	(0,0,4)
53.21	1.7216	3.2	(2,-2,3)
56.21	1.6366	4.7	(3,-2,0)
56.32	1.6335	1.3	(3,-3,0)
56.56	1.6273	1.4	(2,-1,3)
57.86	1.5936	12.3	(3,-3,1)
60.52	1.5299	5.7	(1,0,4)
62.23	1.4919	17.3	(3,-2,2)
62.34	1.4896	10.0	(3,-3,2)
62.47	1.4867	26.4	(1,1,0)
66.85	1.3996	5.1	(2,-1,4)
67.27	1.3919	4.5	(1,-1,5)

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Energy Properties

Formation Energy/atom

-0.24340

eV/atom

Energy/atom

-8.96452

eV/atom

Energy above Hull

0.0350

eV/atom

Uncorrected Energy

-8.9645

eV/atom

Volume/atom

10.58

Å³

c/a Ratio

1.4173

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0253

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.6677

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.394%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3660

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.273

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.716

Family

Interstitial Alloy

Matrix Element

Cr · 0.600

Related Tasks

Related computation task IDs (5)

aaadnaye aaadsnei aaadygkn aaaetzol aaafiybp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078492

Reference Citation

The crystal structure and related material properties of Cr3PC were obtained from the Materials Project database (MP-ID: mp-1078492, 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_Cr3PC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12101730
_cell_length_b   5.12101730
_cell_length_c   7.25816400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.24606809
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3PC
_chemical_formula_sum   'Cr6 P2 C2'
_cell_volume   105.76033828
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.62954200  0.37045800  0.44447500  1.0
  Cr  Cr1  1  0.37045800  0.62954200  0.55552500  1.0
  Cr  Cr2  1  0.62954200  0.37045800  0.05552500  1.0
  Cr  Cr3  1  0.37045800  0.62954200  0.94447500  1.0
  Cr  Cr4  1  0.94007600  0.05992400  0.25000000  1.0
  Cr  Cr5  1  0.05992400  0.94007600  0.75000000  1.0
  P  P6  1  0.25663500  0.74336500  0.25000000  1.0
  P  P7  1  0.74336500  0.25663500  0.75000000  1.0
  C  C8  1  0.00000000  0.00000000  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0

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