Y4Co19P12Ru

High-Entropy Materials HEA

MP-ID: mp-3296250 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y4Co19P12Ru

MP-ID

mp-3296250

Elements

Sites

Density

7.4339

g/cm³

Volume

435.16

Å³

Cell a

3.6485

Cell b

10.2307

Cell c

11.6582

α Angle

89.85

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
7.58	11.6582	2.2	(0,0,1)
8.64	10.2307	1.5	(0,1,0)
11.49	7.6998	2.3	(0,1,1)
11.52	7.6795	2.5	(0,1,-1)
15.20	5.8291	3.1	(0,0,2)
18.96	4.6797	2.4	(0,2,-1)
25.93	3.4365	1.4	(1,1,0)
27.04	3.2971	5.5	(1,1,1)
27.06	3.2955	1.6	(1,1,-1)
28.87	3.0926	5.3	(1,0,2)
28.89	3.0904	1.6	(0,2,-3)
30.33	2.9469	6.2	(0,3,2)
30.40	2.9401	9.2	(0,3,-2)
30.68	2.9146	5.0	(0,0,4)
31.06	2.8795	1.4	(1,2,1)
31.08	2.8773	1.5	(1,2,-1)
31.90	2.8050	1.2	(0,1,4)
31.95	2.8011	1.6	(0,1,-4)
33.85	2.6482	1.1	(1,2,2)
34.87	2.5732	1.2	(1,1,-3)
35.93	2.4997	6.0	(0,4,1)
35.97	2.4969	8.4	(0,4,-1)
36.05	2.4914	6.8	(1,3,0)
36.91	2.4354	1.4	(1,3,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.78633

eV/atom

Energy/atom

-13.73506

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7351

eV/atom

Volume/atom

12.09

Å³

c/a Ratio

3.1954

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7747

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.015570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.528

Element Family

3d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0472

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7062

J/mol·K

Ω Parameter

0.8495

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.054%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2859

smaller = more stable mixing

VEC

6.972

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfocw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296250

Reference Citation

The crystal structure and related material properties of Y4Co19P12Ru were obtained from the Materials Project database (MP-ID: mp-3296250, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y4Co19P12Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64846008
_cell_length_b   10.23071959
_cell_length_c   11.65822328
_cell_angle_alpha   89.84752931
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Co19P12Ru
_chemical_formula_sum   'Y4 Co19 P12 Ru1'
_cell_volume   435.15763869
_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  0.25000000  0.91752648  0.20170715  1.0
  Y  Y1  1  0.75000000  0.08314266  0.79841949  1.0
  Y  Y2  1  0.75000000  0.41475993  0.29607887  1.0
  Y  Y3  1  0.25000000  0.58096458  0.70110894  1.0
  Co  Co4  1  0.75000000  0.21365801  0.50920362  1.0
  Co  Co5  1  0.75000000  0.28863150  0.01076362  1.0
  Co  Co6  1  0.25000000  0.71249418  0.98967428  1.0
  Co  Co7  1  0.25000000  0.09544782  0.98803190  1.0
  Co  Co8  1  0.75000000  0.90572226  0.01199762  1.0
  Co  Co9  1  0.75000000  0.59212478  0.51017986  1.0
  Co  Co10  1  0.25000000  0.40604275  0.48745302  1.0
  Co  Co11  1  0.25000000  0.27932273  0.67567555  1.0
  Co  Co12  1  0.75000000  0.72122767  0.32415130  1.0
  Co  Co13  1  0.75000000  0.77743409  0.82441564  1.0
  Co  Co14  1  0.25000000  0.22184098  0.17512998  1.0
  Co  Co15  1  0.25000000  0.61696473  0.19843369  1.0
  Co  Co16  1  0.75000000  0.38345295  0.80263246  1.0
  Co  Co17  1  0.75000000  0.11677726  0.30102004  1.0
  Co  Co18  1  0.25000000  0.88589879  0.70177335  1.0
  Co  Co19  1  0.25000000  0.03509185  0.43319635  1.0
  Co  Co20  1  0.75000000  0.96661653  0.56835697  1.0
  Co  Co21  1  0.75000000  0.53345259  0.06709284  1.0
  Co  Co22  1  0.25000000  0.46726155  0.93345662  1.0
  P  P23  1  0.25000000  0.08181526  0.61323750  1.0
  P  P24  1  0.75000000  0.92131812  0.38655354  1.0
  P  P25  1  0.75000000  0.57960725  0.88695838  1.0
  P  P26  1  0.25000000  0.41993227  0.11276265  1.0
  P  P27  1  0.25000000  0.22869829  0.36711113  1.0
  P  P28  1  0.75000000  0.77159074  0.63456250  1.0
  P  P29  1  0.75000000  0.72893881  0.13183428  1.0
  P  P30  1  0.25000000  0.27209062  0.86715151  1.0
  P  P31  1  0.25000000  0.89914992  0.89401768  1.0
  P  P32  1  0.75000000  0.10249440  0.10717990  1.0
  P  P33  1  0.75000000  0.39654673  0.60821472  1.0
  P  P34  1  0.25000000  0.59599508  0.38955940  1.0
  Ru  Ru35  1  0.25000000  0.78596584  0.49090965  1.0

Get direct link