BaMg14Cr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026546 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaMg14Cr

MP-ID

mp-1026546

Elements

Sites

Density

2.2234

g/cm³

Volume

395.53

Å³

Cell a

6.5876

Cell b

6.5876

Cell c

10.5244

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
8.40	10.5244	7.6	(0,0,0,1)
15.53	5.7050	29.5	(1,0,-1,0)
16.85	5.2622	9.2	(0,0,0,2)
17.68	5.0155	13.3	(1,0,-1,1)
22.99	3.8680	17.7	(1,0,-1,2)
22.99	3.8680	8.9	(0,1,-1,2)
25.39	3.5081	2.7	(0,0,0,3)
27.07	3.2938	8.5	(2,-1,-1,0)
28.39	3.1434	6.0	(2,-1,-1,1)
29.90	2.9884	6.2	(1,0,-1,3)
31.36	2.8525	18.8	(2,0,-2,0)
31.36	2.8525	9.4	(0,2,-2,0)
32.06	2.7920	10.7	(2,-1,-1,2)
32.52	2.7532	4.2	(2,0,-2,1)
34.08	2.6311	23.9	(0,0,0,4)
35.81	2.5078	100.0	(2,0,-2,2)
37.45	2.4013	1.1	(2,-1,-1,3)
37.65	2.3893	6.4	(1,0,-1,4)
40.77	2.2132	1.4	(2,0,-2,3)
41.90	2.1563	5.6	(3,-1,-2,0)
42.81	2.1124	2.1	(3,-1,-2,1)
42.81	2.1124	1.0	(1,2,-3,1)
44.05	2.0557	4.7	(2,-1,-1,4)
45.46	1.9953	7.3	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.18381

eV/atom

Energy/atom

-1.96610

eV/atom

Energy above Hull

0.2014

eV/atom

Uncorrected Energy

-1.9661

eV/atom

Volume/atom

24.72

Å³

c/a Ratio

1.5976

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009860

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

1.7252

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1366

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.248

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.688

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkoo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026546

Reference Citation

The crystal structure and related material properties of BaMg14Cr were obtained from the Materials Project database (MP-ID: mp-1026546, 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_BaMg14Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58758812
_cell_length_b   6.58758756
_cell_length_c   10.52438320
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000283
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg14Cr
_chemical_formula_sum   'Ba1 Mg14 Cr1'
_cell_volume   395.53062006
_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  0.17930439  0.83965170  0.12500000  1.0
  Mg  Mg2  1  0.16197807  0.83098853  0.62500000  1.0
  Mg  Mg3  1  0.66034830  0.32069561  0.12500000  1.0
  Mg  Mg4  1  0.66901147  0.33802193  0.62500000  1.0
  Mg  Mg5  1  0.66034830  0.83965170  0.12500000  1.0
  Mg  Mg6  1  0.66901147  0.83098853  0.62500000  1.0
  Mg  Mg7  1  0.33617454  0.16382546  0.39329680  1.0
  Mg  Mg8  1  0.33617454  0.16382546  0.85670320  1.0
  Mg  Mg9  1  0.33617454  0.67235008  0.39329680  1.0
  Mg  Mg10  1  0.33617454  0.67235008  0.85670320  1.0
  Mg  Mg11  1  0.82764992  0.16382546  0.39329680  1.0
  Mg  Mg12  1  0.82764992  0.16382546  0.85670320  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36774210  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88225790  1.0
  Cr  Cr15  1  0.16666700  0.33333300  0.62500000  1.0

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