RbMg6V

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021751 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

RbMg6V

MP-ID

mp-1021751

Elements

Sites

Density

2.2316

g/cm³

Volume

420.02

Å³

Cell a

5.3326

Cell b

6.7034

Cell c

11.7501

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
15.08	5.8750	3.1	(0,0,2)
15.22	5.8225	26.8	(0,1,1)
16.62	5.3326	2.8	(1,0,0)
22.52	3.9486	19.3	(1,0,2)
22.61	3.9325	21.2	(1,1,1)
26.35	3.3818	4.0	(0,1,3)
26.60	3.3517	6.2	(0,2,0)
30.43	2.9375	17.1	(0,0,4)
30.71	2.9113	18.9	(0,2,2)
31.32	2.8559	12.8	(1,1,3)
31.53	2.8377	1.2	(1,2,0)
33.61	2.6663	36.3	(2,0,0)
34.87	2.5730	39.7	(1,0,4)
35.12	2.5553	100.0	(1,2,2)
37.09	2.4242	5.9	(2,1,1)
40.68	2.2177	5.2	(0,1,5)
40.85	2.2091	4.1	(0,2,4)
41.12	2.1951	3.4	(0,3,1)
43.21	2.0938	2.1	(2,1,3)
43.37	2.0866	3.2	(2,2,0)
44.39	2.0409	2.0	(1,2,4)
44.64	2.0299	1.7	(1,3,1)
45.97	1.9743	10.4	(2,0,4)
46.17	1.9663	11.8	(2,2,2)

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Energy Properties

Formation Energy/atom

0.47367

eV/atom

Energy/atom

-2.00723

eV/atom

Energy above Hull

0.4737

eV/atom

Uncorrected Energy

-2.0072

eV/atom

Volume/atom

26.25

Å³

c/a Ratio

2.2035

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.8314

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016260

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

2.4699

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.486%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2058

smaller = more stable mixing

VEC

2.250

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)

aaacgdvl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021751

Reference Citation

The crystal structure and related material properties of RbMg6V were obtained from the Materials Project database (MP-ID: mp-1021751, 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_RbMg6V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33258000
_cell_length_b   6.70340400
_cell_length_c   11.75005400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMg6V
_chemical_formula_sum   'Rb2 Mg12 V2'
_cell_volume   420.02257801
_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
  Rb  Rb0  1  0.50000000  0.50000000  0.16244100  1.0
  Rb  Rb1  1  0.50000000  0.00000000  0.66244100  1.0
  Mg  Mg2  1  0.00000000  0.77318400  0.07653200  1.0
  Mg  Mg3  1  0.00000000  0.22681600  0.07653200  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33414000  1.0
  Mg  Mg5  1  0.50000000  0.26532900  0.41128000  1.0
  Mg  Mg6  1  0.50000000  0.73467100  0.41128000  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.17059400  1.0
  Mg  Mg8  1  0.00000000  0.27318400  0.57653200  1.0
  Mg  Mg9  1  0.00000000  0.72681600  0.57653200  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83414000  1.0
  Mg  Mg11  1  0.50000000  0.76532900  0.91128000  1.0
  Mg  Mg12  1  0.50000000  0.23467100  0.91128000  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.67059400  1.0
  V  V14  1  0.00000000  0.50000000  0.35720000  1.0
  V  V15  1  0.00000000  0.00000000  0.85720000  1.0

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