NdDy4(MnB3)2

High-Entropy Materials HEA

MP-ID: mp-3293885 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NdDy4(MnB3)2

MP-ID

mp-3293885

Elements

Sites

Density

7.8113

g/cm³

Volume

205.99

Å³

Cell a

5.4055

Cell b

5.4055

Cell c

8.7180

α Angle

71.94

β Angle

71.94

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
21.84	4.0701	41.6	(0,0,2)
23.95	3.7149	6.5	(0,1,-1)
23.95	3.7149	13.0	(1,0,-1)
26.37	3.3796	38.1	(1,0,2)
31.99	2.7973	45.0	(1,0,-2)
33.01	2.7134	5.1	(0,0,3)
33.15	2.7028	100.0	(1,-1,0)
33.15	2.7028	50.0	(2,1,1)
34.98	2.5651	1.4	(2,1,2)
35.09	2.5570	15.8	(1,0,3)
35.09	2.5570	7.9	(1,1,-2)
40.05	2.2516	12.0	(1,-1,2)
40.05	2.2516	47.9	(1,2,-1)
40.05	2.2516	12.0	(2,1,-1)
41.31	2.1856	1.6	(2,0,2)
41.31	2.1856	1.6	(0,2,2)
41.31	2.1856	1.6	(2,2,0)
42.84	2.1108	7.1	(2,0,-1)
42.84	2.1108	3.6	(2,2,3)
44.52	2.0351	15.6	(0,0,4)
45.20	2.0059	1.5	(1,0,4)
46.73	1.9437	10.4	(2,0,3)
46.73	1.9437	5.2	(2,2,-1)
47.48	1.9149	11.4	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.48664

eV/atom

Energy/atom

-18.23972

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2397

eV/atom

Volume/atom

15.85

Å³

c/a Ratio

1.6128

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6668

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

1.2553

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.921%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3855

smaller = more stable mixing

VEC

5.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.437

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293885

Reference Citation

The crystal structure and related material properties of NdDy4(MnB3)2 were obtained from the Materials Project database (MP-ID: mp-3293885, 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_NdDy4(MnB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40554376
_cell_length_b   5.40554384
_cell_length_c   8.71796301
_cell_angle_alpha   71.93936138
_cell_angle_beta   71.93935905
_cell_angle_gamma   60.00001781
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdDy4(MnB3)2
_chemical_formula_sum   'Nd1 Dy4 Mn2 B6'
_cell_volume   205.98933206
_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
  Nd  Nd0  1  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy1  1  0.24821390  0.24821390  0.25535731  1.0
  Dy  Dy2  1  0.75178610  0.75178610  0.74464269  1.0
  Dy  Dy3  1  0.41899008  0.41899008  0.74303075  1.0
  Dy  Dy4  1  0.58100992  0.58100992  0.25696925  1.0
  Mn  Mn5  1  0.11639177  0.11639177  0.65082568  1.0
  Mn  Mn6  1  0.88360823  0.88360823  0.34917432  1.0
  B  B7  1  0.16633063  0.83366937  0.50000000  1.0
  B  B8  1  0.83366937  0.50000000  0.50000000  1.0
  B  B9  1  0.50000000  0.16633063  0.50000000  1.0
  B  B10  1  0.16633063  0.50000000  0.50000000  1.0
  B  B11  1  0.50000000  0.83366937  0.50000000  1.0
  B  B12  1  0.83366937  0.16633063  0.50000000  1.0

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