BaMg6V

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021720 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg6V

MP-ID

mp-1021720

Elements

Sites

Density

2.6189

g/cm³

Volume

423.68

Å³

Cell a

5.2615

Cell b

6.7908

Cell c

11.8581

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
14.94	5.9290	13.5	(0,0,2)
15.03	5.8929	56.4	(0,1,1)
16.85	5.2615	10.9	(1,0,0)
22.59	3.9354	31.9	(1,0,2)
22.66	3.9247	40.2	(1,1,1)
26.08	3.4161	9.2	(0,1,3)
26.25	3.3954	11.1	(0,2,0)
30.15	2.9645	15.9	(0,0,4)
30.34	2.9465	26.1	(0,2,2)
31.22	2.8652	24.8	(1,1,3)
31.35	2.8529	5.0	(1,2,0)
34.08	2.6307	35.2	(2,0,0)
34.73	2.5828	47.0	(1,0,4)
34.90	2.5708	100.0	(1,2,2)
37.40	2.4047	3.0	(2,0,2)
37.44	2.4022	11.9	(2,1,1)
40.28	2.2390	8.3	(0,1,5)
40.39	2.2331	6.6	(0,2,4)
40.57	2.2235	6.5	(0,3,1)
43.41	2.0843	4.8	(2,1,3)
43.52	2.0796	5.5	(2,2,0)
43.95	2.0602	2.7	(1,1,5)
44.05	2.0556	5.6	(1,2,4)
44.22	2.0481	4.3	(1,3,1)

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Energy Properties

Formation Energy/atom

0.32851

eV/atom

Energy/atom

-2.26970

eV/atom

Energy above Hull

0.3611

eV/atom

Uncorrected Energy

-2.2697

eV/atom

Volume/atom

26.48

Å³

c/a Ratio

2.2538

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.4634

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015260

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

0.000

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

2.6813

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.957%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1863

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.487

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)

aaacgduu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021720

Reference Citation

The crystal structure and related material properties of BaMg6V were obtained from the Materials Project database (MP-ID: mp-1021720, 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_BaMg6V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26146300
_cell_length_b   6.79078800
_cell_length_c   11.85806900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6V
_chemical_formula_sum   'Ba2 Mg12 V2'
_cell_volume   423.68263684
_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  0.50000000  0.50000000  0.16789400  1.0
  Ba  Ba1  1  0.50000000  0.00000000  0.66789400  1.0
  Mg  Mg2  1  0.00000000  0.77378500  0.07374100  1.0
  Mg  Mg3  1  0.00000000  0.22621500  0.07374100  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33377100  1.0
  Mg  Mg5  1  0.50000000  0.26872400  0.41591300  1.0
  Mg  Mg6  1  0.50000000  0.73127600  0.41591300  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16614500  1.0
  Mg  Mg8  1  0.00000000  0.27378500  0.57374100  1.0
  Mg  Mg9  1  0.00000000  0.72621500  0.57374100  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83377100  1.0
  Mg  Mg11  1  0.50000000  0.76872400  0.91591300  1.0
  Mg  Mg12  1  0.50000000  0.23127600  0.91591300  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66614500  1.0
  V  V14  1  0.00000000  0.50000000  0.35288500  1.0
  V  V15  1  0.00000000  0.00000000  0.85288500  1.0

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