Yb6MnIrN6

High-Entropy Materials HEA

MP-ID: mp-3252921 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb6MnIrN6

MP-ID

mp-3252921

Elements

Sites

Density

11.2600

g/cm³

Volume

201.95

Å³

Cell a

6.4802

Cell b

6.4802

Cell c

4.8987

α Angle

90.00

β Angle

90.00

γ Angle

100.96

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
13.92	6.3619	7.2	(1,0,0)
17.74	4.9990	1.2	(1,-1,0)
18.11	4.8987	1.8	(0,0,1)
22.91	3.8814	1.4	(1,0,1)
25.46	3.4988	3.1	(1,-1,1)
28.05	3.1810	3.0	(2,0,0)
28.29	3.1546	1.3	(1,1,1)
28.90	3.0899	1.6	(2,-1,0)
33.59	2.6678	100.0	(2,0,1)
33.82	2.6506	15.0	(2,1,0)
34.31	2.6134	25.1	(2,-1,1)
35.93	2.4995	20.8	(2,-2,0)
36.69	2.4493	33.8	(0,0,2)
38.62	2.3312	5.9	(2,1,1)
39.42	2.2858	1.2	(1,0,2)
40.52	2.2264	1.6	(2,-2,1)
42.28	2.1375	3.4	(3,-1,0)
42.63	2.1206	1.6	(3,0,0)
43.92	2.0617	12.2	(2,2,0)
46.75	1.9433	3.7	(3,-2,0)
46.81	1.9407	1.5	(2,0,2)
50.75	1.7989	9.4	(2,1,2)
52.29	1.7494	14.1	(2,-2,2)
56.55	1.6274	1.1	(3,2,0)

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Energy Properties

Formation Energy/atom

-1.38428

eV/atom

Energy/atom

-25.74081

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.7408

eV/atom

Volume/atom

14.43

Å³

c/a Ratio

0.7559

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8984

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014350

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

0.7696

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.829%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9090

smaller = more stable mixing

VEC

9.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.551

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdcaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252921

Reference Citation

The crystal structure and related material properties of Yb6MnIrN6 were obtained from the Materials Project database (MP-ID: mp-3252921, 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_Yb6MnIrN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48019817
_cell_length_b   6.48019823
_cell_length_c   4.89865517
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.96440957
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6MnIrN6
_chemical_formula_sum   'Yb6 Mn1 Ir1 N6'
_cell_volume   201.95396103
_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  0.66729073  0.90491319  0.75000000  1.0
  Yb  Yb1  1  0.38972255  0.61027745  0.25000000  1.0
  Yb  Yb2  1  0.90320301  0.67203905  0.25000000  1.0
  Yb  Yb3  1  0.60781616  0.39218384  0.75000000  1.0
  Yb  Yb4  1  0.32796095  0.09679699  0.25000000  1.0
  Yb  Yb5  1  0.09508681  0.33270927  0.75000000  1.0
  Mn  Mn6  1  0.19759139  0.80240861  0.75000000  1.0
  Ir  Ir7  1  0.80569549  0.19430451  0.25000000  1.0
  N  N8  1  0.66997783  0.90580568  0.25000000  1.0
  N  N9  1  0.37486934  0.62513066  0.75000000  1.0
  N  N10  1  0.61473766  0.38526234  0.25000000  1.0
  N  N11  1  0.92905607  0.67720133  0.75000000  1.0
  N  N12  1  0.32279867  0.07094393  0.75000000  1.0
  N  N13  1  0.09419432  0.33002217  0.25000000  1.0

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