RbMg6Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017220 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

RbMg6Mo

MP-ID

mp-1017220

Elements

Sites

Density

2.7021

g/cm³

Volume

201.10

Å³

Cell a

6.9341

Cell b

6.9341

Cell c

4.1824

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
12.77	6.9341	9.1	(1,0,0)
18.09	4.9032	44.2	(1,1,0)
21.24	4.1824	13.5	(0,0,1)
25.69	3.4671	21.5	(2,0,0)
28.04	3.1820	24.1	(1,1,1)
33.57	2.6692	100.0	(2,0,1)
36.06	2.4910	2.0	(2,1,1)
36.66	2.4516	35.9	(2,2,0)
38.97	2.3114	1.4	(3,0,0)
41.17	2.1928	6.6	(3,1,0)
42.75	2.1150	12.7	(2,2,1)
43.26	2.0912	13.3	(0,0,2)
44.80	2.0230	3.3	(3,0,1)
46.78	1.9420	17.6	(3,1,1)
47.25	1.9236	7.1	(1,1,2)
47.26	1.9232	2.1	(3,2,0)
51.00	1.7907	6.3	(2,0,2)
52.36	1.7473	1.5	(3,2,1)
52.81	1.7335	9.9	(4,0,0)
56.29	1.6344	3.8	(3,3,0)
57.55	1.6014	7.2	(4,0,1)
57.97	1.5910	18.1	(2,2,2)
59.63	1.5505	6.9	(4,2,0)
61.25	1.5133	4.1	(3,1,2)

Get direct link

Energy Properties

Formation Energy/atom

0.42006

eV/atom

Energy/atom

-2.28107

eV/atom

Energy above Hull

0.4201

eV/atom

Uncorrected Energy

-2.2811

eV/atom

Volume/atom

25.14

Å³

c/a Ratio

0.6032

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2450

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001220

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

3.5874

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.010%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3439

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.864

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 (2)

aaacfwxc aaaeajse

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017220

Reference Citation

The crystal structure and related material properties of RbMg6Mo were obtained from the Materials Project database (MP-ID: mp-1017220, 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_RbMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93413100
_cell_length_b   6.93413100
_cell_length_c   4.18243200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMg6Mo
_chemical_formula_sum   'Rb1 Mg6 Mo1'
_cell_volume   201.10041784
_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
  Rb  Rb0  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.70478100  0.29521900  0.00000000  1.0
  Mg  Mg4  1  0.29521900  0.70478100  0.00000000  1.0
  Mg  Mg5  1  0.70478100  0.70478100  0.00000000  1.0
  Mg  Mg6  1  0.29521900  0.29521900  0.00000000  1.0
  Mo  Mo7  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link