Yb6MnRuN6

High-Entropy Materials HEA

MP-ID: mp-3252278 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb6MnRuN6

MP-ID

mp-3252278

Elements

Sites

Density

10.5128

g/cm³

Volume

201.91

Å³

Cell a

6.4690

Cell b

6.4690

Cell c

4.9128

α Angle

90.00

β Angle

90.00

γ Angle

100.85

Space Group

Amm2

Point Group

mm2

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
13.94	6.3532	2.6	(0,1,0)
13.94	6.3532	2.6	(1,0,0)
21.56	4.1211	1.3	(1,1,0)
22.88	3.8864	5.0	(1,0,1)
25.45	3.4996	4.7	(1,-1,1)
28.09	3.1766	1.1	(2,0,0)
33.60	2.6676	100.0	(2,0,1)
33.84	2.6487	17.3	(2,1,0)
34.34	2.6114	22.0	(2,-1,1)
36.02	2.4932	23.7	(2,-2,0)
36.58	2.4564	33.3	(0,0,2)
38.62	2.3315	1.6	(1,2,1)
38.62	2.3315	1.6	(2,1,1)
42.37	2.1332	1.5	(1,-3,0)
42.37	2.1332	1.5	(3,-1,0)
42.70	2.1177	1.4	(0,3,0)
42.70	2.1177	1.4	(3,0,0)
43.94	2.0606	11.5	(2,2,0)
46.87	1.9386	2.7	(3,-2,0)
50.68	1.8011	10.9	(2,1,2)
52.28	1.7498	16.1	(2,-2,2)
57.06	1.6141	4.6	(1,-4,0)
57.06	1.6141	4.6	(4,-1,0)
57.19	1.6106	2.5	(3,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.39143

eV/atom

Energy/atom

-23.82405

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8241

eV/atom

Volume/atom

14.42

Å³

c/a Ratio

0.7595

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2599

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.011190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1725

J/mol·K

Ω Parameter

0.7430

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.848%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9090

smaller = more stable mixing

VEC

9.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.776

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbbq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252278

Reference Citation

The crystal structure and related material properties of Yb6MnRuN6 were obtained from the Materials Project database (MP-ID: mp-3252278, 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_Yb6MnRuN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46894905
_cell_length_b   6.46894956
_cell_length_c   4.91283297
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.85424093
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6MnRuN6
_chemical_formula_sum   'Yb6 Mn1 Ru1 N6'
_cell_volume   201.91071700
_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
  Yb  Yb0  1  0.66891742  0.90387058  0.75000000  1.0
  Yb  Yb1  1  0.39096705  0.60903295  0.25000000  1.0
  Yb  Yb2  1  0.90367040  0.66859890  0.25000000  1.0
  Yb  Yb3  1  0.60862509  0.39137491  0.75000000  1.0
  Yb  Yb4  1  0.33140110  0.09632960  0.25000000  1.0
  Yb  Yb5  1  0.09612942  0.33108258  0.75000000  1.0
  Mn  Mn6  1  0.19641499  0.80358501  0.75000000  1.0
  Ru  Ru7  1  0.80894913  0.19105087  0.25000000  1.0
  N  N8  1  0.66960323  0.91322625  0.25000000  1.0
  N  N9  1  0.37398540  0.62601460  0.75000000  1.0
  N  N10  1  0.61612610  0.38387390  0.25000000  1.0
  N  N11  1  0.92718422  0.67874630  0.75000000  1.0
  N  N12  1  0.32125370  0.07281578  0.75000000  1.0
  N  N13  1  0.08677375  0.33039677  0.25000000  1.0

Get direct link