Mg6NiB

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1021796 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NiB

MP-ID

mp-1021796

Elements

Sites

Density

2.5353

g/cm³

Volume

282.07

Å³

Cell a

4.4402

Cell b

6.3927

Cell c

9.9375

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
16.49	5.3763	32.9	(0,1,1)
17.85	4.9688	6.0	(0,0,2)
20.00	4.4402	1.8	(1,0,0)
26.03	3.4236	24.3	(1,1,1)
30.39	2.9411	8.2	(0,1,3)
33.33	2.6882	21.4	(0,2,2)
36.16	2.4844	13.5	(0,0,4)
36.65	2.4520	10.3	(1,1,3)
39.18	2.2996	100.0	(1,2,2)
40.64	2.2201	28.5	(2,0,0)
41.66	2.1681	33.4	(1,0,4)
43.43	2.0835	3.5	(0,3,1)
44.13	2.0520	5.6	(2,1,1)
47.93	1.8979	2.2	(0,1,5)
48.25	1.8862	3.8	(1,3,1)
50.89	1.7943	2.0	(1,2,4)
50.96	1.7921	2.0	(0,3,3)
51.58	1.7719	3.6	(2,1,3)
52.43	1.7452	3.8	(1,1,5)
53.53	1.7118	10.2	(2,2,2)
55.28	1.6619	2.8	(1,3,3)
55.51	1.6554	7.4	(2,0,4)
57.68	1.5982	9.6	(0,4,0)
59.58	1.5518	1.2	(1,0,6)

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Energy Properties

Formation Energy/atom

0.35524

eV/atom

Energy/atom

-2.42505

eV/atom

Energy above Hull

0.4572

eV/atom

Uncorrected Energy

-2.4251

eV/atom

Volume/atom

17.63

Å³

c/a Ratio

2.2381

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.3444

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.677%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2898

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.345

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgdvn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021796

Reference Citation

The crystal structure and related material properties of Mg6NiB were obtained from the Materials Project database (MP-ID: mp-1021796, 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_Mg6NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44017200
_cell_length_b   6.39264800
_cell_length_c   9.93749400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NiB
_chemical_formula_sum   'Mg12 Ni2 B2'
_cell_volume   282.07036771
_cell_formula_units_Z   2
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  0.50000000  0.25153400  0.59630500  1.0
  Mg  Mg1  1  0.50000000  0.74846600  0.59630500  1.0
  Mg  Mg2  1  0.00000000  0.24559000  0.40549600  1.0
  Mg  Mg3  1  0.00000000  0.75441000  0.40549600  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.67460200  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.17085400  1.0
  Mg  Mg6  1  0.50000000  0.75153400  0.09630500  1.0
  Mg  Mg7  1  0.50000000  0.24846600  0.09630500  1.0
  Mg  Mg8  1  0.00000000  0.74559000  0.90549600  1.0
  Mg  Mg9  1  0.00000000  0.25441000  0.90549600  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.17460200  1.0
  Mg  Mg11  1  0.00000000  0.50000000  0.67085400  1.0
  Ni  Ni12  1  0.50000000  0.00000000  0.83614500  1.0
  Ni  Ni13  1  0.50000000  0.50000000  0.33614500  1.0
  B  B14  1  0.50000000  0.00000000  0.31480000  1.0
  B  B15  1  0.50000000  0.50000000  0.81480000  1.0

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