BaMg14Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026905 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg14Cu

MP-ID

mp-1026905

Elements

Sites

Density

2.3114

g/cm³

Volume

388.76

Å³

Cell a

6.7153

Cell b

6.2721

Cell c

10.4383

α Angle

90.00

β Angle

90.00

γ Angle

117.84

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
8.47	10.4383	81.5	(0,0,1)
14.92	5.9380	22.0	(1,0,0)
15.98	5.5461	8.4	(1,-1,0)
16.99	5.2191	21.1	(0,0,2)
17.18	5.1613	32.9	(1,0,1)
18.11	4.8977	9.4	(1,-1,1)
22.68	3.9202	17.6	(1,0,2)
23.40	3.8008	8.6	(1,-1,2)
25.60	3.4794	8.3	(0,0,3)
26.63	3.3477	4.8	(2,-1,0)
27.99	3.1877	7.2	(2,-1,1)
27.99	3.1877	7.2	(1,1,1)
28.46	3.1360	5.7	(1,-2,0)
29.75	3.0034	11.5	(1,-2,1)
29.76	3.0020	9.7	(1,0,3)
30.10	2.9690	6.5	(2,0,0)
30.33	2.9474	12.8	(1,-1,3)
31.32	2.8558	5.9	(2,0,1)
31.76	2.8178	12.8	(2,-1,2)
32.28	2.7731	22.1	(2,-2,0)
32.28	2.7731	22.1	(0,2,0)
33.33	2.6881	8.1	(1,-2,2)
33.43	2.6801	6.9	(2,-2,1)
33.43	2.6801	6.9	(0,2,1)

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Energy Properties

Formation Energy/atom

0.10589

eV/atom

Energy/atom

-1.69691

eV/atom

Energy above Hull

0.1420

eV/atom

Uncorrected Energy

-1.6969

eV/atom

Volume/atom

24.30

Å³

c/a Ratio

1.5544

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.6820

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1807

smaller = more stable mixing

VEC

2.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.728

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacglcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026905

Reference Citation

The crystal structure and related material properties of BaMg14Cu were obtained from the Materials Project database (MP-ID: mp-1026905, 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_BaMg14Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71528206
_cell_length_b   6.27205617
_cell_length_c   10.43828996
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   117.83965796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg14Cu
_chemical_formula_sum   'Ba1 Mg14 Cu1'
_cell_volume   388.76085347
_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  0.10818638  0.80409269  0.12500000  1.0
  Mg  Mg1  1  0.15823854  0.32911877  0.62500000  1.0
  Mg  Mg2  1  0.16875742  0.83437821  0.62500000  1.0
  Mg  Mg3  1  0.60792064  0.31190467  0.12500000  1.0
  Mg  Mg4  1  0.66510509  0.32542293  0.62500000  1.0
  Mg  Mg5  1  0.60792064  0.79601498  0.12500000  1.0
  Mg  Mg6  1  0.66510509  0.83968115  0.62500000  1.0
  Mg  Mg7  1  0.35238916  0.18020913  0.38457438  1.0
  Mg  Mg8  1  0.35238916  0.18020913  0.86542562  1.0
  Mg  Mg9  1  0.35238916  0.67218103  0.38457438  1.0
  Mg  Mg10  1  0.35238916  0.67218103  0.86542562  1.0
  Mg  Mg11  1  0.87349451  0.18674775  0.34121881  1.0
  Mg  Mg12  1  0.87349451  0.18674775  0.90878119  1.0
  Mg  Mg13  1  0.82341303  0.66170701  0.39751021  1.0
  Mg  Mg14  1  0.82341303  0.66170701  0.85248979  1.0
  Cu  Cu15  1  0.21539448  0.35769674  0.12500000  1.0

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