BaMg6Mo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016599 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg6Mo

MP-ID

mp-1016599

Elements

Sites

Density

3.1658

g/cm³

Volume

397.69

Å³

Cell a

5.1859

Cell b

6.6480

Cell c

11.5353

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
15.36	5.7676	8.3	(0,0,2)
15.38	5.7599	78.3	(0,1,1)
17.10	5.1859	1.4	(1,0,0)
23.06	3.8563	40.0	(1,0,2)
23.08	3.8540	30.7	(1,1,1)
26.78	3.3285	1.9	(0,1,3)
26.82	3.3240	15.7	(0,2,0)
31.01	2.8838	14.8	(0,0,4)
31.05	2.8800	21.2	(0,2,2)
31.95	2.8011	35.9	(1,1,3)
34.59	2.5929	35.9	(2,0,0)
35.62	2.5203	43.5	(1,0,4)
35.66	2.5178	100.0	(1,2,2)
38.05	2.3649	1.8	(2,0,2)
38.06	2.3644	16.7	(2,1,1)
41.43	2.1795	10.1	(0,1,5)
41.45	2.1783	5.9	(0,2,4)
41.49	2.1762	7.0	(0,3,1)
44.28	2.0455	1.0	(2,1,3)
44.31	2.0445	7.9	(2,2,0)
45.12	2.0093	1.2	(1,1,5)
45.15	2.0083	8.3	(1,2,4)
45.19	2.0067	4.0	(1,3,1)
47.13	1.9281	8.9	(2,0,4)

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Energy Properties

Formation Energy/atom

0.42285

eV/atom

Energy/atom

-2.39558

eV/atom

Energy above Hull

0.4555

eV/atom

Uncorrected Energy

-2.3956

eV/atom

Volume/atom

24.86

Å³

c/a Ratio

2.2244

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4164

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfvza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016599

Reference Citation

The crystal structure and related material properties of BaMg6Mo were obtained from the Materials Project database (MP-ID: mp-1016599, 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   5.18587300
_cell_length_b   6.64804100
_cell_length_c   11.53525400
_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   'Ba2 Mg12 Mo2'
_cell_volume   397.68822098
_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
  Ba  Ba0  1  0.00000000  0.50000000  0.32897700  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.82897700  1.0
  Mg  Mg2  1  0.00000000  0.26954900  0.08499400  1.0
  Mg  Mg3  1  0.00000000  0.73045100  0.08499400  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33410300  1.0
  Mg  Mg5  1  0.50000000  0.77316300  0.42676100  1.0
  Mg  Mg6  1  0.50000000  0.22683700  0.42676100  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16548700  1.0
  Mg  Mg8  1  0.00000000  0.76954900  0.58499400  1.0
  Mg  Mg9  1  0.00000000  0.23045100  0.58499400  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83410300  1.0
  Mg  Mg11  1  0.50000000  0.27316300  0.92676100  1.0
  Mg  Mg12  1  0.50000000  0.72683700  0.92676100  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66548700  1.0
  Mo  Mo14  1  0.50000000  0.50000000  0.14792200  1.0
  Mo  Mo15  1  0.50000000  0.00000000  0.64792200  1.0

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