YMnCo4P3

High-Entropy Materials HEA

MP-ID: mp-3293451 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

YMnCo4P3

MP-ID

mp-3293451

Elements

Sites

Density

7.0680

g/cm³

Volume

444.03

Å³

Cell a

3.6579

Cell b

10.2702

Cell c

11.8196

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
11.41	7.7524	1.7	(0,1,1)
17.27	5.1351	1.5	(0,2,0)
18.84	4.7098	1.2	(0,2,1)
26.95	3.3082	3.7	(1,1,1)
28.56	3.1258	1.2	(0,2,3)
28.70	3.1103	2.8	(1,0,2)
30.02	2.9768	1.2	(1,1,2)
30.17	2.9623	8.1	(0,3,2)
30.25	2.9549	2.2	(0,0,4)
30.95	2.8890	1.4	(1,2,1)
31.50	2.8397	1.3	(0,1,4)
33.69	2.6604	1.3	(1,2,2)
35.79	2.5090	8.8	(0,4,1)
35.93	2.4995	6.2	(1,3,0)
37.86	2.3764	15.2	(1,2,3)
38.22	2.3549	1.9	(0,4,2)
39.10	2.3037	7.5	(0,1,5)
39.13	2.3021	100.0	(1,3,2)
39.19	2.2986	54.1	(1,0,4)
40.20	2.2431	13.3	(1,1,4)
40.32	2.2369	9.1	(0,3,4)
42.00	2.1511	3.7	(0,4,3)
43.12	2.0980	2.9	(1,2,4)
43.75	2.0691	13.2	(1,4,1)

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Energy Properties

Formation Energy/atom

-0.84526

eV/atom

Energy/atom

-13.61638

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6164

eV/atom

Volume/atom

12.33

Å³

c/a Ratio

3.2312

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.2941

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.6183

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.023%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3041

smaller = more stable mixing

VEC

6.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.588

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjzf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293451

Reference Citation

The crystal structure and related material properties of YMnCo4P3 were obtained from the Materials Project database (MP-ID: mp-3293451, 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_YMnCo4P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65792414
_cell_length_b   10.27014508
_cell_length_c   11.81959121
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMnCo4P3
_chemical_formula_sum   'Y4 Mn4 Co16 P12'
_cell_volume   444.03144789
_cell_formula_units_Z   4
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  0.25000000  0.91819958  0.20507495  1.0
  Y  Y1  1  0.75000000  0.08180042  0.79492505  1.0
  Y  Y2  1  0.75000000  0.41819958  0.29492505  1.0
  Y  Y3  1  0.25000000  0.58180042  0.70507495  1.0
  Mn  Mn4  1  0.25000000  0.79621586  0.49078872  1.0
  Mn  Mn5  1  0.75000000  0.20378414  0.50921128  1.0
  Mn  Mn6  1  0.75000000  0.29621586  0.00921128  1.0
  Mn  Mn7  1  0.25000000  0.70378414  0.99078872  1.0
  Co  Co8  1  0.25000000  0.09414729  0.98747903  1.0
  Co  Co9  1  0.75000000  0.90585271  0.01252097  1.0
  Co  Co10  1  0.75000000  0.59414729  0.51252097  1.0
  Co  Co11  1  0.25000000  0.40585271  0.48747903  1.0
  Co  Co12  1  0.25000000  0.27649506  0.67215541  1.0
  Co  Co13  1  0.75000000  0.72350494  0.32784459  1.0
  Co  Co14  1  0.75000000  0.77649506  0.82784459  1.0
  Co  Co15  1  0.25000000  0.22350494  0.17215541  1.0
  Co  Co16  1  0.25000000  0.61890792  0.20204975  1.0
  Co  Co17  1  0.75000000  0.38109208  0.79795025  1.0
  Co  Co18  1  0.75000000  0.11890792  0.29795025  1.0
  Co  Co19  1  0.25000000  0.88109208  0.70204975  1.0
  Co  Co20  1  0.25000000  0.03615853  0.43228859  1.0
  Co  Co21  1  0.75000000  0.96384147  0.56771141  1.0
  Co  Co22  1  0.75000000  0.53615853  0.06771141  1.0
  Co  Co23  1  0.25000000  0.46384147  0.93228859  1.0
  P  P24  1  0.25000000  0.07546331  0.61382306  1.0
  P  P25  1  0.75000000  0.92453669  0.38617694  1.0
  P  P26  1  0.75000000  0.57546331  0.88617694  1.0
  P  P27  1  0.25000000  0.42453669  0.11382306  1.0
  P  P28  1  0.25000000  0.22870331  0.36036422  1.0
  P  P29  1  0.75000000  0.77129669  0.63963578  1.0
  P  P30  1  0.75000000  0.72870331  0.13963578  1.0
  P  P31  1  0.25000000  0.27129669  0.86036422  1.0
  P  P32  1  0.25000000  0.90322191  0.89092855  1.0
  P  P33  1  0.75000000  0.09677809  0.10907145  1.0
  P  P34  1  0.75000000  0.40322191  0.60907145  1.0
  P  P35  1  0.25000000  0.59677809  0.39092855  1.0

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