Y5Cr(Co3P2)6

High-Entropy Materials HEA

MP-ID: mp-3292680 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Y5Cr(Co3P2)6

MP-ID

mp-3292680

Elements

Sites

Density

7.0726

g/cm³

Volume

452.90

Å³

Cell a

11.9327

Cell b

11.9327

Cell c

3.6737

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

Amm2

Point Group

mm2

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
14.85	5.9643	1.1	(1,1,-2,0)
28.53	3.1282	5.1	(2,-1,-1,1)
28.54	3.1279	2.1	(1,1,-2,1)
29.95	2.9832	8.3	(4,-2,-2,0)
29.96	2.9821	3.7	(2,2,-4,0)
31.20	2.8664	1.7	(4,-3,-1,0)
31.21	2.8658	1.8	(4,-1,-3,0)
31.22	2.8652	2.1	(3,1,-4,0)
33.49	2.6761	2.1	(3,-2,-1,1)
33.49	2.6759	1.7	(3,-1,-2,1)
33.49	2.6756	2.1	(2,1,-3,1)
35.73	2.5130	3.1	(3,-3,0,1)
35.74	2.5125	6.9	(3,0,-3,1)
37.95	2.3709	2.2	(5,-3,-2,0)
37.95	2.3707	2.0	(5,-2,-3,0)
37.97	2.3700	2.0	(3,2,-5,0)
38.89	2.3158	100.0	(4,-2,-2,1)
38.90	2.3153	54.0	(2,2,-4,1)
39.89	2.2599	13.5	(4,-3,-1,1)
39.90	2.2596	13.3	(4,-1,-3,1)
39.90	2.2593	6.1	(1,3,-4,1)
39.90	2.2593	6.1	(3,1,-4,1)
39.98	2.2553	4.2	(4,-5,1,0)
39.98	2.2553	4.2	(5,-4,-1,0)

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Energy Properties

Formation Energy/atom

-0.84592

eV/atom

Energy/atom

-13.70377

eV/atom

Energy above Hull

0.0042

eV/atom

Uncorrected Energy

-13.7038

eV/atom

Volume/atom

12.58

Å³

c/a Ratio

0.3079

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8394

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0865

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0331

J/mol·K

Ω Parameter

0.6477

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.296%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3063

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.133

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7837

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfivo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292680

Reference Citation

The crystal structure and related material properties of Y5Cr(Co3P2)6 were obtained from the Materials Project database (MP-ID: mp-3292680, 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_Y5Cr(Co3P2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.93267026
_cell_length_b   11.93267054
_cell_length_c   3.67364796
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.02310035
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Cr(Co3P2)6
_chemical_formula_sum   'Y5 Cr1 Co18 P12'
_cell_volume   452.89999767
_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
  Y  Y0  1  0.66661955  0.33310415  0.00000000  1.0
  Y  Y1  1  0.33310415  0.66661955  0.00000000  1.0
  Y  Y2  1  0.18358620  0.18358620  0.50000000  1.0
  Y  Y3  1  0.81063966  0.99913700  0.50000000  1.0
  Y  Y4  1  0.99913700  0.81063966  0.50000000  1.0
  Cr  Cr5  1  0.55891368  0.55891368  0.00000000  1.0
  Co  Co6  1  0.44568234  0.00172069  0.00000000  1.0
  Co  Co7  1  0.00172069  0.44568234  0.00000000  1.0
  Co  Co8  1  0.82365348  0.20187682  0.00000000  1.0
  Co  Co9  1  0.80401282  0.62219572  0.00000000  1.0
  Co  Co10  1  0.37695232  0.17679879  0.00000000  1.0
  Co  Co11  1  0.20187682  0.82365348  0.00000000  1.0
  Co  Co12  1  0.62219572  0.80401282  0.00000000  1.0
  Co  Co13  1  0.17679879  0.37695232  0.00000000  1.0
  Co  Co14  1  0.64121577  0.12555047  0.50000000  1.0
  Co  Co15  1  0.87784028  0.51506293  0.50000000  1.0
  Co  Co16  1  0.48190800  0.35813890  0.50000000  1.0
  Co  Co17  1  0.12555047  0.64121577  0.50000000  1.0
  Co  Co18  1  0.51506293  0.87784028  0.50000000  1.0
  Co  Co19  1  0.35813890  0.48190800  0.50000000  1.0
  Co  Co20  1  0.71619116  0.71619116  0.50000000  1.0
  Co  Co21  1  0.28386020  0.00032303  0.50000000  1.0
  Co  Co22  1  0.00032303  0.28386020  0.50000000  1.0
  Co  Co23  1  0.00001283  0.00001283  0.00000000  1.0
  P  P24  1  0.36157222  0.36157222  0.00000000  1.0
  P  P25  1  0.63091245  0.00181376  0.00000000  1.0
  P  P26  1  0.00181376  0.63091245  0.00000000  1.0
  P  P27  1  0.83407131  0.31235365  0.50000000  1.0
  P  P28  1  0.69140143  0.52232460  0.50000000  1.0
  P  P29  1  0.47863041  0.16511820  0.50000000  1.0
  P  P30  1  0.31235365  0.83407131  0.50000000  1.0
  P  P31  1  0.52232460  0.69140143  0.50000000  1.0
  P  P32  1  0.16511820  0.47863041  0.50000000  1.0
  P  P33  1  0.81862615  0.81862615  0.00000000  1.0
  P  P34  1  0.17933410  0.99884493  0.00000000  1.0
  P  P35  1  0.99884493  0.17933410  0.00000000  1.0

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