Mg6NbB

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016598 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NbB

MP-ID

mp-1016598

Elements

Sites

Density

2.6335

g/cm³

Volume

314.70

Å³

Cell a

4.5724

Cell b

6.4075

Cell c

10.7413

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
16.11	5.5028	40.9	(0,1,1)
16.51	5.3707	36.0	(0,0,2)
19.41	4.5724	22.1	(1,0,0)
25.33	3.5168	39.6	(1,1,1)
25.59	3.4816	9.4	(1,0,2)
27.85	3.2038	3.5	(0,2,0)
28.56	3.1256	20.4	(0,1,3)
32.54	2.7514	38.5	(0,2,2)
33.37	2.6853	14.9	(0,0,4)
34.17	2.6238	11.0	(1,2,0)
34.77	2.5803	5.3	(1,1,3)
38.17	2.3575	100.0	(1,2,2)
38.89	2.3155	47.3	(1,0,4)
39.41	2.2862	31.4	(2,0,0)
42.83	2.1113	6.3	(2,1,1)
43.00	2.1036	5.8	(2,0,2)
43.19	2.0948	2.7	(0,3,1)
44.00	2.0580	5.9	(0,2,4)
44.48	2.0368	4.0	(0,1,5)
47.76	1.9045	7.2	(1,3,1)
48.51	1.8767	4.9	(1,2,4)
48.95	1.8610	1.4	(2,2,0)
48.96	1.8606	7.6	(1,1,5)
49.39	1.8453	8.6	(2,1,3)

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Energy Properties

Formation Energy/atom

0.38641

eV/atom

Energy/atom

-2.93403

eV/atom

Energy above Hull

0.5788

eV/atom

Uncorrected Energy

-2.9340

eV/atom

Volume/atom

19.67

Å³

c/a Ratio

2.3492

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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

0.5125

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.352%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2467

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.867

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfvyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016598

Reference Citation

The crystal structure and related material properties of Mg6NbB were obtained from the Materials Project database (MP-ID: mp-1016598, 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_Mg6NbB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57242700
_cell_length_b   6.40752600
_cell_length_c   10.74132400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbB
_chemical_formula_sum   'Mg12 Nb2 B2'
_cell_volume   314.69871855
_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  0.00000000  0.26444600  0.08224800  1.0
  Mg  Mg1  1  0.00000000  0.73555400  0.08224800  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.82911900  1.0
  Mg  Mg3  1  0.50000000  0.24416900  0.90104100  1.0
  Mg  Mg4  1  0.50000000  0.75583100  0.90104100  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.65982000  1.0
  Mg  Mg6  1  0.00000000  0.76444600  0.58224800  1.0
  Mg  Mg7  1  0.00000000  0.23555400  0.58224800  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.32911900  1.0
  Mg  Mg9  1  0.50000000  0.74416900  0.40104100  1.0
  Mg  Mg10  1  0.50000000  0.25583100  0.40104100  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.15982000  1.0
  Nb  Nb12  1  0.00000000  0.50000000  0.31377200  1.0
  Nb  Nb13  1  0.00000000  0.00000000  0.81377200  1.0
  B  B14  1  0.50000000  0.50000000  0.23071100  1.0
  B  B15  1  0.50000000  0.00000000  0.73071100  1.0

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