YMnNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077362 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

YMnNi4

MP-ID

mp-1077362

Elements

Sites

Density

7.5077

g/cm³

Volume

83.74

Å³

Cell a

4.9108

Cell b

4.9108

Cell c

4.9108

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 11)

2θ	d (Å)	I	hkl
22.17	4.0097	4.3	(1,1,1)
25.65	3.4725	2.6	(1,1,0)
36.60	2.4554	31.5	(2,1,1)
43.20	2.0940	100.0	(2,2,1)
45.23	2.0048	36.4	(2,2,2)
52.72	1.7362	3.1	(2,2,0)
57.88	1.5933	1.1	(3,2,2)
65.89	1.4176	10.3	(3,3,2)
70.45	1.3366	28.4	(3,3,3)
77.80	1.2277	23.4	(4,2,2)
89.18	1.0981	4.4	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.25921

eV/atom

Energy/atom

-6.72449

eV/atom

Energy above Hull

0.0325

eV/atom

Uncorrected Energy

-6.7245

eV/atom

Volume/atom

13.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4312

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.064860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.6455

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.449%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2652

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.052

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.769

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaadmkfs aaadsrog aaaeunuc aaafacrr aaafsbnf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077362

Reference Citation

The crystal structure and related material properties of YMnNi4 were obtained from the Materials Project database (MP-ID: mp-1077362, 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_YMnNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91080568
_cell_length_b   4.91080568
_cell_length_c   4.91080568
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMnNi4
_chemical_formula_sum   'Y1 Mn1 Ni4'
_cell_volume   83.74198510
_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  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni2  1  0.87267300  0.37577600  0.37577600  1.0
  Ni  Ni3  1  0.37577600  0.87267300  0.37577600  1.0
  Ni  Ni4  1  0.37577600  0.37577600  0.87267300  1.0
  Ni  Ni5  1  0.37577600  0.37577600  0.37577600  1.0

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