Yb6MnCrN6

High-Entropy Materials HEA

MP-ID: mp-3248768 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb6MnCrN6

MP-ID

mp-3248768

Elements

Sites

Density

10.1580

g/cm³

Volume

200.94

Å³

Cell a

6.4426

Cell b

6.4426

Cell c

4.9305

α Angle

90.00

β Angle

90.00

γ Angle

100.93

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.00	6.3258	6.6	(1,0,0)
21.67	4.1012	2.6	(1,1,0)
22.87	3.8888	9.3	(1,0,1)
25.45	3.4998	6.8	(1,-1,1)
33.67	2.6622	100.0	(2,0,1)
34.01	2.6362	19.7	(2,1,0)
34.40	2.6070	21.6	(2,-1,1)
36.16	2.4843	25.2	(2,-2,0)
36.45	2.4653	33.5	(0,0,2)
38.73	2.3248	2.1	(2,1,1)
39.22	2.2970	1.1	(1,0,2)
42.55	2.1249	3.1	(3,-1,0)
42.89	2.1086	3.9	(3,0,0)
44.17	2.0506	10.9	(2,2,0)
47.05	1.9316	1.1	(2,-3,0)
47.05	1.9316	1.1	(3,-2,0)
50.70	1.8006	6.3	(1,2,2)
50.70	1.8006	6.3	(2,1,2)
52.28	1.7499	17.3	(2,-2,2)
57.24	1.6095	1.3	(1,-3,2)
57.24	1.6095	1.3	(3,-1,2)
57.31	1.6076	8.7	(4,-1,0)
57.51	1.6024	3.3	(3,0,2)
58.35	1.5815	6.3	(4,0,0)

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Energy Properties

Formation Energy/atom

-1.37557

eV/atom

Energy/atom

-23.06881

eV/atom

Energy above Hull

0.0247

eV/atom

Uncorrected Energy

-23.0688

eV/atom

Volume/atom

14.35

Å³

c/a Ratio

0.7653

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2108

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001050

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

0.3802

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.934%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9129

smaller = more stable mixing

VEC

9.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvwq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248768

Reference Citation

The crystal structure and related material properties of Yb6MnCrN6 were obtained from the Materials Project database (MP-ID: mp-3248768, 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_Yb6MnCrN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44259870
_cell_length_b   6.44259918
_cell_length_c   4.93051416
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.92608800
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6MnCrN6
_chemical_formula_sum   'Yb6 Mn1 Cr1 N6'
_cell_volume   200.94143756
_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  0.59461665  0.83245971  0.25000000  1.0
  Yb  Yb1  1  0.89081351  0.10918649  0.75000000  1.0
  Yb  Yb2  1  0.82972977  0.59778565  0.75000000  1.0
  Yb  Yb3  1  0.10782081  0.89217919  0.25000000  1.0
  Yb  Yb4  1  0.40221435  0.17027023  0.75000000  1.0
  Yb  Yb5  1  0.16754029  0.40538335  0.25000000  1.0
  Mn  Mn6  1  0.30365528  0.69634472  0.75000000  1.0
  Cr  Cr7  1  0.69378378  0.30621622  0.25000000  1.0
  N  N8  1  0.57379885  0.82100280  0.75000000  1.0
  N  N9  1  0.87777992  0.12222008  0.25000000  1.0
  N  N10  1  0.12487025  0.87512975  0.75000000  1.0
  N  N11  1  0.82516888  0.57078853  0.25000000  1.0
  N  N12  1  0.42921147  0.17483112  0.25000000  1.0
  N  N13  1  0.17899720  0.42620115  0.75000000  1.0

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