Mg6BMo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016648 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6BMo

MP-ID

mp-1016648

Elements

Sites

Density

2.7461

g/cm³

Volume

305.47

Å³

Cell a

4.5329

Cell b

5.9418

Cell c

11.3414

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
15.63	5.6707	54.3	(0,0,2)
16.85	5.2633	50.4	(0,1,1)
19.58	4.5329	30.9	(1,0,0)
25.15	3.5407	19.3	(1,0,2)
25.94	3.4347	57.4	(1,1,1)
27.97	3.1896	29.0	(0,1,3)
30.08	2.9709	4.3	(0,2,0)
31.55	2.8354	9.8	(0,0,4)
34.07	2.6316	62.5	(0,2,2)
34.38	2.6085	18.0	(1,1,3)
36.15	2.4848	13.2	(1,2,0)
37.41	2.4038	78.7	(1,0,4)
39.60	2.2759	100.0	(1,2,2)
39.77	2.2665	42.4	(2,0,0)
42.67	2.1191	14.3	(0,1,5)
42.98	2.1046	7.7	(2,0,2)
43.47	2.0817	8.2	(2,1,1)
44.15	2.0512	12.0	(0,2,4)
46.55	1.9511	1.9	(0,3,1)
47.35	1.9197	7.7	(1,1,5)
48.14	1.8902	2.6	(0,0,6)
48.73	1.8687	3.9	(1,2,4)
49.32	1.8475	11.3	(2,1,3)
50.66	1.8020	1.8	(2,2,0)

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Energy Properties

Formation Energy/atom

0.42383

eV/atom

Energy/atom

-2.98965

eV/atom

Energy above Hull

0.5494

eV/atom

Uncorrected Energy

-2.9897

eV/atom

Volume/atom

19.09

Å³

c/a Ratio

2.5020

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.5354

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.610%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3434

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.396

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfwal

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016648

Reference Citation

The crystal structure and related material properties of Mg6BMo were obtained from the Materials Project database (MP-ID: mp-1016648, 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_Mg6BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53292400
_cell_length_b   5.94183400
_cell_length_c   11.34138800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6BMo
_chemical_formula_sum   'Mg12 B2 Mo2'
_cell_volume   305.46760546
_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  0.24253200  0.57524200  1.0
  Mg  Mg1  1  0.00000000  0.75746800  0.57524200  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.82808500  1.0
  Mg  Mg3  1  0.50000000  0.76415300  0.90892600  1.0
  Mg  Mg4  1  0.50000000  0.23584700  0.90892600  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.67479600  1.0
  Mg  Mg6  1  0.00000000  0.74253200  0.07524200  1.0
  Mg  Mg7  1  0.00000000  0.25746800  0.07524200  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.32808500  1.0
  Mg  Mg9  1  0.50000000  0.26415300  0.40892600  1.0
  Mg  Mg10  1  0.50000000  0.73584700  0.40892600  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.17479600  1.0
  B  B12  1  0.50000000  0.00000000  0.73844000  1.0
  B  B13  1  0.50000000  0.50000000  0.23844000  1.0
  Mo  Mo14  1  0.00000000  0.00000000  0.79034300  1.0
  Mo  Mo15  1  0.00000000  0.50000000  0.29034300  1.0

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