BaMg6Mo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016639 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

BaMg6Mo

MP-ID

mp-1016639

Elements

Sites

Density

3.1901

g/cm³

Volume

197.33

Å³

Cell a

6.7781

Cell b

6.7781

Cell c

4.2952

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
18.51	4.7929	54.2	(1,1,0)
20.68	4.2952	19.5	(0,0,1)
24.54	3.6281	5.6	(1,0,1)
26.30	3.3891	25.1	(2,0,0)
27.89	3.1987	35.0	(1,1,1)
29.47	3.0313	3.2	(2,1,0)
33.69	2.6606	100.0	(2,0,1)
37.53	2.3964	34.8	(2,2,0)
39.90	2.2594	2.4	(3,0,0)
42.07	2.1476	14.2	(0,0,2)
42.16	2.1434	9.9	(3,1,0)
43.23	2.0927	14.5	(2,2,1)
46.33	1.9598	9.9	(1,1,2)
47.40	1.9179	20.7	(3,1,1)
50.30	1.8140	8.3	(2,0,2)
52.20	1.7524	1.3	(2,1,2)
53.18	1.7222	3.5	(3,2,1)
54.12	1.6945	10.2	(4,0,0)
57.64	1.5993	19.3	(2,2,2)
57.70	1.5976	3.8	(3,3,0)
58.56	1.5763	7.3	(4,0,1)
59.37	1.5566	1.5	(3,0,2)
61.08	1.5171	6.6	(3,1,2)
61.15	1.5156	6.8	(4,2,0)

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Energy Properties

Formation Energy/atom

0.28390

eV/atom

Energy/atom

-2.53453

eV/atom

Energy above Hull

0.3165

eV/atom

Uncorrected Energy

-2.5345

eV/atom

Volume/atom

24.67

Å³

c/a Ratio

0.6337

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0483

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000240

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

0.000

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

3.8694

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3309

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfwds aaaeaahp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016639

Reference Citation

The crystal structure and related material properties of BaMg6Mo were obtained from the Materials Project database (MP-ID: mp-1016639, 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_BaMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77814300
_cell_length_b   6.77814300
_cell_length_c   4.29516700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6Mo
_chemical_formula_sum   'Ba1 Mg6 Mo1'
_cell_volume   197.33381328
_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
  Ba  Ba0  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.71014600  0.28985400  0.00000000  1.0
  Mg  Mg4  1  0.28985400  0.71014600  0.00000000  1.0
  Mg  Mg5  1  0.71014600  0.71014600  0.00000000  1.0
  Mg  Mg6  1  0.28985400  0.28985400  0.00000000  1.0
  Mo  Mo7  1  0.50000000  0.50000000  0.50000000  1.0

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