BaMg14Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026554 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaMg14Mo

MP-ID

mp-1026554

Elements

Sites

Density

2.4802

g/cm³

Volume

383.99

Å³

Cell a

6.5367

Cell b

6.5367

Cell c

10.3772

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.65	5.6609	47.3	(1,0,-1,0)
17.09	5.1886	14.1	(0,0,0,2)
17.85	4.9696	1.6	(1,0,-1,1)
23.26	3.8250	38.0	(1,0,-1,2)
25.76	3.4591	1.4	(0,0,0,3)
27.29	3.2683	12.8	(2,-1,-1,0)
28.64	3.1174	1.4	(2,-1,-1,1)
30.28	2.9517	2.2	(1,0,-1,3)
31.61	2.8305	20.3	(2,0,-2,0)
31.61	2.8305	10.1	(0,2,-2,0)
32.37	2.7654	16.0	(2,-1,-1,2)
32.80	2.7307	1.1	(2,0,-2,1)
34.57	2.5943	22.6	(0,0,0,4)
36.15	2.4848	100.0	(2,0,-2,2)
38.16	2.3584	9.9	(1,0,-1,4)
42.24	2.1396	2.6	(3,-1,-2,0)
42.24	2.1396	5.1	(2,1,-3,0)
44.59	2.0320	7.3	(2,-1,-1,4)
45.88	1.9780	12.4	(3,-1,-2,2)
47.54	1.9125	18.9	(2,0,-2,4)
48.23	1.8870	1.7	(3,0,-3,0)
51.54	1.7733	2.8	(3,0,-3,2)
51.54	1.7733	1.4	(0,3,-3,2)
52.94	1.7295	1.2	(0,0,0,6)

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Energy Properties

Formation Energy/atom

0.22862

eV/atom

Energy/atom

-1.99583

eV/atom

Energy above Hull

0.2462

eV/atom

Uncorrected Energy

-1.9958

eV/atom

Volume/atom

24.00

Å³

c/a Ratio

1.5876

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4941

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

3.7246

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.983%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2355

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.087

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.658

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026554

Reference Citation

The crystal structure and related material properties of BaMg14Mo were obtained from the Materials Project database (MP-ID: mp-1026554, 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_BaMg14Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53665226
_cell_length_b   6.53665170
_cell_length_c   10.37723067
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000282
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg14Mo
_chemical_formula_sum   'Ba1 Mg14 Mo1'
_cell_volume   383.99256587
_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  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.18079983  0.84039942  0.12500000  1.0
  Mg  Mg2  1  0.15857049  0.82928475  0.62500000  1.0
  Mg  Mg3  1  0.65960058  0.31920017  0.12500000  1.0
  Mg  Mg4  1  0.67071525  0.34142951  0.62500000  1.0
  Mg  Mg5  1  0.65960058  0.84039942  0.12500000  1.0
  Mg  Mg6  1  0.67071525  0.82928475  0.62500000  1.0
  Mg  Mg7  1  0.33286116  0.16713884  0.39970130  1.0
  Mg  Mg8  1  0.33286116  0.16713884  0.85029870  1.0
  Mg  Mg9  1  0.33286116  0.66572333  0.39970130  1.0
  Mg  Mg10  1  0.33286116  0.66572333  0.85029870  1.0
  Mg  Mg11  1  0.83427667  0.16713884  0.39970130  1.0
  Mg  Mg12  1  0.83427667  0.16713884  0.85029870  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36592260  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88407740  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.62500000  1.0

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