MgNi21B6Mo

High-Entropy Materials HEA

MP-ID: mp-3295095 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

MgNi21B6Mo

MP-ID

mp-3295095

Elements

Sites

Density

8.3435

g/cm³

Volume

282.15

Å³

Cell a

7.3620

Cell b

7.3620

Cell c

7.3620

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.74	6.0111	8.3	(1,0,0)
28.43	3.1392	4.0	(2,1,0)
29.73	3.0055	2.5	(2,0,0)
34.46	2.6029	3.6	(2,0,2)
34.46	2.6029	1.8	(2,2,0)
37.66	2.3886	1.4	(2,0,-1)
38.68	2.3281	3.9	(2,1,3)
38.68	2.3281	19.6	(2,1,-1)
42.54	2.1252	27.3	(3,1,0)
45.26	2.0037	100.0	(3,0,0)
49.53	1.8405	9.7	(4,2,2)
49.53	1.8405	9.7	(2,-2,0)
51.96	1.7599	16.2	(4,2,1)
51.96	1.7599	11.6	(2,-2,1)
52.75	1.7353	11.0	(4,1,1)
55.85	1.6462	1.5	(4,3,1)
58.10	1.5877	2.0	(4,1,0)
58.83	1.5696	6.3	(4,2,0)
63.85	1.4579	1.3	(4,4,1)
72.65	1.3014	3.7	(4,4,0)
75.26	1.2626	1.9	(1,0,5)
75.26	1.2626	3.4	(4,-1,-1)
75.26	1.2626	1.3	(1,-4,1)
77.85	1.2270	2.7	(3,3,6)

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Energy Properties

Formation Energy/atom

-0.24342

eV/atom

Energy/atom

-11.48257

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.4826

eV/atom

Volume/atom

9.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5285

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.724

Element Family

3d-TM

Solute Fraction

0.276

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7919

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5841

J/mol·K

Ω Parameter

0.3538

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.680%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1336

smaller = more stable mixing

VEC

8.138

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.785

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmkl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295095

Reference Citation

The crystal structure and related material properties of MgNi21B6Mo were obtained from the Materials Project database (MP-ID: mp-3295095, 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_MgNi21B6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36203328
_cell_length_b   7.36203285
_cell_length_c   7.36203387
_cell_angle_alpha   59.99999544
_cell_angle_beta   59.99999736
_cell_angle_gamma   59.99999632
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi21B6Mo
_chemical_formula_sum   'Mg1 Ni21 B6 Mo1'
_cell_volume   282.14886346
_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
  Mg  Mg0  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni1  1  0.34102520  0.99835620  0.99835620  1.0
  Ni  Ni2  1  0.66226340  0.99835620  0.99835620  1.0
  Ni  Ni3  1  0.99835620  0.34102520  0.66226340  1.0
  Ni  Ni4  1  0.99835620  0.66226340  0.34102520  1.0
  Ni  Ni5  1  0.99835620  0.34102520  0.99835620  1.0
  Ni  Ni6  1  0.66226340  0.99835620  0.34102520  1.0
  Ni  Ni7  1  0.99835620  0.66226340  0.99835620  1.0
  Ni  Ni8  1  0.34102520  0.99835620  0.66226340  1.0
  Ni  Ni9  1  0.99835620  0.99835620  0.34102520  1.0
  Ni  Ni10  1  0.99835620  0.99835620  0.66226340  1.0
  Ni  Ni11  1  0.66226340  0.34102520  0.99835620  1.0
  Ni  Ni12  1  0.34102520  0.66226340  0.99835620  1.0
  Ni  Ni13  1  0.38658486  0.38658486  0.38658486  1.0
  Ni  Ni14  1  0.61884870  0.61884870  0.61884870  1.0
  Ni  Ni15  1  0.38658486  0.38658486  0.84024542  1.0
  Ni  Ni16  1  0.38658486  0.84024542  0.38658486  1.0
  Ni  Ni17  1  0.61884870  0.61884870  0.14345390  1.0
  Ni  Ni18  1  0.61884870  0.14345390  0.61884870  1.0
  Ni  Ni19  1  0.84024542  0.38658486  0.38658486  1.0
  Ni  Ni20  1  0.14345390  0.61884870  0.61884870  1.0
  Ni  Ni21  1  0.00000000  0.00000000  0.00000000  1.0
  B  B22  1  0.72968483  0.27031517  0.27031517  1.0
  B  B23  1  0.27031517  0.72968483  0.72968483  1.0
  B  B24  1  0.27031517  0.72968483  0.27031517  1.0
  B  B25  1  0.72968483  0.27031517  0.72968483  1.0
  B  B26  1  0.27031517  0.27031517  0.72968483  1.0
  B  B27  1  0.72968483  0.72968483  0.27031517  1.0
  Mo  Mo28  1  0.75000000  0.75000000  0.75000000  1.0

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