BaMg6C

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016659 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg6C

MP-ID

mp-1016659

Elements

Sites

Density

2.2699

g/cm³

Volume

215.93

Å³

Cell a

10.6107

Cell b

10.6107

Cell c

3.6725

α Angle

90.00

β Angle

90.00

γ Angle

148.52

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
8.66	10.2128	30.6	(1,-1,0)
15.99	5.5412	87.4	(1,0,0)
17.37	5.1064	17.6	(2,-2,0)
20.20	4.3961	72.4	(2,-1,0)
24.23	3.6725	9.6	(0,0,1)
25.78	3.4559	16.3	(1,-1,1)
26.18	3.4043	18.7	(3,-3,0)
26.76	3.3316	39.9	(3,-2,0)
29.17	3.0612	51.6	(1,0,1)
29.97	2.9815	100.0	(2,-2,1)
31.07	2.8785	5.3	(1,1,0)
31.75	2.8184	49.1	(2,-1,1)
32.31	2.7706	45.9	(2,0,0)
34.46	2.6027	17.9	(4,-3,0)
35.15	2.5532	26.8	(4,-4,0)
35.81	2.5076	4.6	(3,-1,0)
35.97	2.4966	1.9	(3,-3,1)
36.41	2.4675	18.0	(3,-2,1)
39.79	2.2656	4.9	(1,1,1)
40.80	2.2118	48.3	(2,0,1)
41.06	2.1981	21.6	(4,-2,0)
42.57	2.1235	15.2	(4,-3,1)
42.83	2.1114	6.1	(5,-4,0)
43.15	2.0964	5.9	(4,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

0.35930

eV/atom

Energy/atom

-2.25730

eV/atom

Energy above Hull

0.3994

eV/atom

Uncorrected Energy

-2.2573

eV/atom

Volume/atom

26.99

Å³

c/a Ratio

0.3461

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0085

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

27.110

GPa

G_VRH

-39.161

GPa

Young's Modulus E

GPa

Poisson Ratio ν

1.893

Pugh Ratio K/G

-0.692

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.007

Lame λ

53.217

GPa

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

0.125

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

0.5867

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.382%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4514

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.500

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

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.0070

Homogeneous Poisson ν

1.8930

Homogeneity

1.8930

Related Tasks

Related computation task IDs (1)

aaaeacne

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016659

Reference Citation

The crystal structure and related material properties of BaMg6C were obtained from the Materials Project database (MP-ID: mp-1016659, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaMg6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.61066620
_cell_length_b   10.61066620
_cell_length_c   3.67250900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   148.51817761
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6C
_chemical_formula_sum   'Ba1 Mg6 C1'
_cell_volume   215.92769686
_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  0.78702900  0.21297100  0.50000000  1.0
  Mg  Mg1  1  0.29504900  0.20808800  0.50000000  1.0
  Mg  Mg2  1  0.79191200  0.70495100  0.50000000  1.0
  Mg  Mg3  1  0.20032400  0.33854100  0.00000000  1.0
  Mg  Mg4  1  0.66145900  0.79967600  0.00000000  1.0
  Mg  Mg5  1  0.64011000  0.35989000  0.00000000  1.0
  Mg  Mg6  1  0.16873700  0.83126300  0.00000000  1.0
  C  C7  1  0.45538800  0.54461200  0.50000000  1.0

Get direct link