BaMg6C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016658 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg6C

MP-ID

mp-1016658

Elements

Sites

Density

2.4984

g/cm³

Volume

392.35

Å³

Cell a

3.4668

Cell b

8.1443

Cell c

13.8963

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
12.60	7.0265	100.0	(0,1,1)
12.74	6.9481	25.4	(0,0,2)
21.83	4.0722	30.3	(0,2,0)
22.08	4.0264	40.8	(0,1,3)
25.35	3.5133	41.8	(0,2,2)
25.64	3.4741	25.9	(0,0,4)
25.70	3.4668	15.0	(1,0,0)
28.71	3.1090	52.8	(1,1,1)
28.78	3.1021	40.6	(1,0,2)
33.64	2.6644	32.7	(0,3,1)
33.92	2.6430	33.7	(0,2,4)
33.96	2.6397	14.6	(1,2,0)
34.09	2.6303	39.5	(0,1,5)
34.13	2.6272	33.9	(1,1,3)
36.41	2.4676	78.4	(1,2,2)
36.62	2.4540	27.8	(1,0,4)
38.43	2.3422	9.4	(0,3,3)
38.89	2.3160	3.9	(0,0,6)
42.81	2.1126	3.6	(1,3,1)
43.04	2.1018	3.4	(1,2,4)
43.17	2.0955	17.2	(1,1,5)
44.50	2.0361	5.4	(0,4,0)
45.03	2.0132	5.8	(0,2,6)
46.48	1.9539	7.4	(0,4,2)

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Energy Properties

Formation Energy/atom

0.30501

eV/atom

Energy/atom

-2.31159

eV/atom

Energy above Hull

0.3451

eV/atom

Uncorrected Energy

-2.3116

eV/atom

Volume/atom

24.52

Å³

c/a Ratio

4.0084

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

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

Related Tasks

Related computation task IDs (1)

aaacfwcc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016658

Reference Citation

The crystal structure and related material properties of BaMg6C were obtained from the Materials Project database (MP-ID: mp-1016658, 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_BaMg6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46676700
_cell_length_b   8.14434200
_cell_length_c   13.89626700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6C
_chemical_formula_sum   'Ba2 Mg12 C2'
_cell_volume   392.35465202
_cell_formula_units_Z   2
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  0.00000000  0.50000000  0.34828000  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.84828000  1.0
  Mg  Mg2  1  0.00000000  0.67144600  0.12774200  1.0
  Mg  Mg3  1  0.00000000  0.32855400  0.12774200  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.78466600  1.0
  Mg  Mg5  1  0.50000000  0.67044200  0.96225800  1.0
  Mg  Mg6  1  0.50000000  0.32955800  0.96225800  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.58534700  1.0
  Mg  Mg8  1  0.00000000  0.17144600  0.62774200  1.0
  Mg  Mg9  1  0.00000000  0.82855400  0.62774200  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.28466600  1.0
  Mg  Mg11  1  0.50000000  0.17044200  0.46225800  1.0
  Mg  Mg12  1  0.50000000  0.82955800  0.46225800  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.08534700  1.0
  C  C14  1  0.50000000  0.50000000  0.10170700  1.0
  C  C15  1  0.50000000  0.00000000  0.60170700  1.0

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