Yb6MnCoN6

High-Entropy Materials HEA

MP-ID: mp-3249275 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb6MnCoN6

MP-ID

mp-3249275

Elements

Sites

Density

10.3816

g/cm³

Volume

197.72

Å³

Cell a

6.3943

Cell b

6.3943

Cell c

4.9067

α Angle

90.00

β Angle

90.00

γ Angle

99.75

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
14.05	6.3020	7.1	(1,0,0)
21.56	4.1209	2.7	(1,1,0)
22.97	3.8716	7.8	(1,0,1)
25.72	3.4634	6.1	(1,-1,1)
33.81	2.6514	100.0	(2,0,1)
33.89	2.6449	16.9	(2,1,0)
34.79	2.5787	18.8	(2,-1,1)
36.63	2.4534	32.4	(0,0,2)
36.76	2.4447	23.9	(2,-2,0)
38.67	2.3282	1.7	(2,1,1)
39.41	2.2862	1.1	(1,0,2)
43.02	2.1025	1.5	(3,-1,0)
43.02	2.1025	1.5	(1,-3,0)
43.06	2.1007	3.6	(3,0,0)
43.94	2.0604	12.0	(2,2,0)
47.80	1.9029	2.2	(3,-2,0)
50.76	1.7987	10.6	(2,1,2)
52.87	1.7317	16.6	(2,-2,2)
57.75	1.5965	2.6	(3,-1,2)
57.78	1.5957	3.0	(3,0,2)
57.88	1.5933	7.4	(4,-1,0)
58.50	1.5778	10.2	(2,2,2)
58.59	1.5755	7.0	(4,0,0)
59.79	1.5467	2.2	(3,-3,1)

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Energy Properties

Formation Energy/atom

-1.40558

eV/atom

Energy/atom

-22.96746

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9675

eV/atom

Volume/atom

14.12

Å³

c/a Ratio

0.7674

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7109

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.018770

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

0.6297

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.993%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9087

smaller = more stable mixing

VEC

9.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.662

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249275

Reference Citation

The crystal structure and related material properties of Yb6MnCoN6 were obtained from the Materials Project database (MP-ID: mp-3249275, 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_Yb6MnCoN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39430780
_cell_length_b   6.39430740
_cell_length_c   4.90669348
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.74935212
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6MnCoN6
_chemical_formula_sum   'Yb6 Mn1 Co1 N6'
_cell_volume   197.72343804
_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  0.66728086  0.90069894  0.75000000  1.0
  Yb  Yb1  1  0.39181392  0.60818608  0.25000000  1.0
  Yb  Yb2  1  0.90385481  0.66009142  0.25000000  1.0
  Yb  Yb3  1  0.61298259  0.38701741  0.75000000  1.0
  Yb  Yb4  1  0.33990858  0.09614519  0.25000000  1.0
  Yb  Yb5  1  0.09930106  0.33271914  0.75000000  1.0
  Mn  Mn6  1  0.19701825  0.80298175  0.75000000  1.0
  Co  Co7  1  0.80906227  0.19093773  0.25000000  1.0
  N  N8  1  0.66120989  0.93181329  0.25000000  1.0
  N  N9  1  0.37856694  0.62143306  0.75000000  1.0
  N  N10  1  0.62000018  0.37999982  0.25000000  1.0
  N  N11  1  0.92788739  0.67707446  0.75000000  1.0
  N  N12  1  0.32292554  0.07211261  0.75000000  1.0
  N  N13  1  0.06818671  0.33879011  0.25000000  1.0

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