BaMg14C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026511 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaMg14C

MP-ID

mp-1026511

Elements

Sites

Density

2.1555

g/cm³

Volume

377.19

Å³

Cell a

6.4887

Cell b

6.4887

Cell c

10.3444

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
8.55	10.3444	19.6	(0,0,0,1)
15.77	5.6194	21.9	(1,0,-1,0)
17.14	5.1722	7.1	(0,0,0,2)
17.96	4.9379	39.0	(1,0,-1,1)
23.38	3.8056	13.1	(1,0,-1,2)
25.84	3.4481	10.0	(0,0,0,3)
27.49	3.2444	5.1	(2,-1,-1,0)
28.84	3.0957	18.9	(2,-1,-1,1)
30.41	2.9390	21.4	(1,0,-1,3)
31.85	2.8097	27.9	(2,0,-2,0)
32.58	2.7484	5.6	(2,-1,-1,2)
33.04	2.7115	14.2	(2,0,-2,1)
34.69	2.5861	20.8	(0,0,0,4)
36.39	2.4689	100.0	(2,0,-2,2)
38.08	2.3629	3.1	(2,-1,-1,3)
38.31	2.3493	3.8	(1,0,-1,4)
41.46	2.1782	4.6	(2,0,-2,3)
42.57	2.1239	2.0	(3,-1,-2,0)
43.50	2.0805	10.2	(3,-1,-2,1)
44.82	2.0223	3.7	(2,-1,-1,4)
46.21	1.9647	4.3	(3,-1,-2,2)
46.21	1.9647	2.2	(1,2,-3,2)
46.79	1.9415	2.3	(1,0,-1,5)
47.80	1.9028	10.9	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.38991

eV/atom

Energy/atom

-1.73363

eV/atom

Energy above Hull

0.4105

eV/atom

Uncorrected Energy

-1.7336

eV/atom

Volume/atom

23.57

Å³

c/a Ratio

1.5942

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

0.063

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

0.5426

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.691%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3233

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgknf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026511

Reference Citation

The crystal structure and related material properties of BaMg14C were obtained from the Materials Project database (MP-ID: mp-1026511, 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_BaMg14C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48874201
_cell_length_b   6.48874146
_cell_length_c   10.34440247
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000274
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg14C
_chemical_formula_sum   'Ba1 Mg14 C1'
_cell_volume   377.18725232
_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  0.18062327  0.84031114  0.12500000  1.0
  Mg  Mg2  1  0.14793219  0.82396559  0.62500000  1.0
  Mg  Mg3  1  0.65968886  0.31937673  0.12500000  1.0
  Mg  Mg4  1  0.67603441  0.35206781  0.62500000  1.0
  Mg  Mg5  1  0.65968886  0.84031114  0.12500000  1.0
  Mg  Mg6  1  0.67603441  0.82396559  0.62500000  1.0
  Mg  Mg7  1  0.32604100  0.17395900  0.41127412  1.0
  Mg  Mg8  1  0.32604100  0.17395900  0.83872588  1.0
  Mg  Mg9  1  0.32604100  0.65208301  0.41127412  1.0
  Mg  Mg10  1  0.32604100  0.65208301  0.83872588  1.0
  Mg  Mg11  1  0.84791699  0.17395900  0.41127412  1.0
  Mg  Mg12  1  0.84791699  0.17395900  0.83872588  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36484806  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88515194  1.0
  C  C15  1  0.16666700  0.33333300  0.62500000  1.0

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