Er5V3(Co4P3)4

High-Entropy Materials HEA

MP-ID: mp-3293434 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Er5V3(Co4P3)4

MP-ID

mp-3293434

Elements

Sites

Density

8.5500

g/cm³

Volume

447.42

Å³

Cell a

11.9236

Cell b

11.9236

Cell c

3.6339

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.56	10.3262	3.8	(1,0,-1,0)
14.86	5.9618	4.7	(2,-1,-1,0)
17.17	5.1631	3.7	(2,0,-2,0)
17.17	5.1631	1.9	(2,-2,0,0)
22.78	3.9029	2.6	(2,1,-3,0)
22.78	3.9029	5.1	(3,-1,-2,0)
25.88	3.4421	1.5	(3,0,-3,0)
25.99	3.4278	9.0	(1,0,-1,1)
28.77	3.1029	11.1	(2,-1,-1,1)
29.98	2.9809	11.5	(4,-2,-2,0)
31.23	2.8640	8.9	(4,-1,-3,0)
33.70	2.6596	7.6	(3,-1,-2,1)
35.94	2.4990	13.9	(3,0,-3,1)
37.98	2.3690	3.6	(3,2,-5,0)
37.98	2.3690	3.6	(5,-2,-3,0)
39.08	2.3047	100.0	(4,-2,-2,1)
40.01	2.2534	23.5	(5,-1,-4,0)
40.09	2.2494	22.0	(4,-1,-3,1)
42.98	2.1045	3.3	(4,0,-4,1)
42.98	2.1045	1.6	(4,-4,0,1)
43.84	2.0652	5.9	(5,0,-5,0)
45.65	1.9873	4.3	(6,-3,-3,0)
45.72	1.9845	1.5	(3,2,-5,1)
45.72	1.9845	1.5	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.95889

eV/atom

Energy/atom

-15.72746

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.7275

eV/atom

Volume/atom

12.43

Å³

c/a Ratio

0.3048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6903

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006010

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

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

5.1509

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.082%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3067

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.581

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjyo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293434

Reference Citation

The crystal structure and related material properties of Er5V3(Co4P3)4 were obtained from the Materials Project database (MP-ID: mp-3293434, 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_Er5V3(Co4P3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.92363563
_cell_length_b   11.92363590
_cell_length_c   3.63387503
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999384
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5V3(Co4P3)4
_chemical_formula_sum   'Er5 V3 Co16 P12'
_cell_volume   447.42273475
_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
  Er  Er0  1  0.66666700  0.33333300  0.00000000  1.0
  Er  Er1  1  0.33333300  0.66666700  0.00000000  1.0
  Er  Er2  1  0.18582189  0.18582189  0.50000000  1.0
  Er  Er3  1  0.81417811  0.00000000  0.50000000  1.0
  Er  Er4  1  0.00000000  0.81417811  0.50000000  1.0
  V  V5  1  0.55713508  0.55713508  0.00000000  1.0
  V  V6  1  0.44286492  0.00000000  0.00000000  1.0
  V  V7  1  0.00000000  0.44286492  0.00000000  1.0
  Co  Co8  1  0.82292351  0.19911739  0.00000000  1.0
  Co  Co9  1  0.80088261  0.62380611  0.00000000  1.0
  Co  Co10  1  0.37619389  0.17707649  0.00000000  1.0
  Co  Co11  1  0.19911739  0.82292351  0.00000000  1.0
  Co  Co12  1  0.62380611  0.80088261  0.00000000  1.0
  Co  Co13  1  0.17707649  0.37619389  0.00000000  1.0
  Co  Co14  1  0.64452441  0.12593041  0.50000000  1.0
  Co  Co15  1  0.87406959  0.51859400  0.50000000  1.0
  Co  Co16  1  0.48140600  0.35547559  0.50000000  1.0
  Co  Co17  1  0.12593041  0.64452441  0.50000000  1.0
  Co  Co18  1  0.51859400  0.87406959  0.50000000  1.0
  Co  Co19  1  0.35547559  0.48140600  0.50000000  1.0
  Co  Co20  1  0.71801011  0.71801011  0.50000000  1.0
  Co  Co21  1  0.28198989  1.00000000  0.50000000  1.0
  Co  Co22  1  1.00000000  0.28198989  0.50000000  1.0
  Co  Co23  1  0.00000000  0.00000000  0.00000000  1.0
  P  P24  1  0.36162547  0.36162547  0.00000000  1.0
  P  P25  1  0.63837453  1.00000000  0.00000000  1.0
  P  P26  1  1.00000000  0.63837453  0.00000000  1.0
  P  P27  1  0.83468190  0.31524572  0.50000000  1.0
  P  P28  1  0.68475428  0.51943519  0.50000000  1.0
  P  P29  1  0.48056481  0.16531810  0.50000000  1.0
  P  P30  1  0.31524572  0.83468190  0.50000000  1.0
  P  P31  1  0.51943519  0.68475428  0.50000000  1.0
  P  P32  1  0.16531810  0.48056481  0.50000000  1.0
  P  P33  1  0.82124624  0.82124624  0.00000000  1.0
  P  P34  1  0.17875376  0.00000000  0.00000000  1.0
  P  P35  1  0.00000000  0.17875376  0.00000000  1.0

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