CsRbMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026639 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsRbMg14

MP-ID

mp-1026639

Elements

Sites

Density

2.0373

g/cm³

Volume

455.33

Å³

Cell a

7.0676

Cell b

7.0676

Cell c

10.5259

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.40	10.5259	4.0	(0,0,0,1)
14.47	6.1207	46.1	(1,0,-1,0)
16.76	5.2912	6.3	(1,0,-1,1)
16.85	5.2629	15.1	(0,0,0,2)
22.28	3.9906	62.8	(1,0,-1,2)
25.20	3.5338	19.6	(2,-1,-1,0)
26.61	3.3500	2.2	(2,-1,-1,1)
29.18	3.0603	46.4	(2,0,-2,0)
29.34	3.0440	1.6	(1,0,-1,3)
30.42	2.9387	1.6	(2,0,-2,1)
30.47	2.9338	19.6	(2,-1,-1,2)
33.88	2.6456	100.0	(2,0,-2,2)
33.88	2.6456	50.0	(0,2,-2,2)
34.07	2.6315	33.0	(0,0,0,4)
37.19	2.4175	9.4	(1,0,-1,4)
38.93	2.3134	6.1	(3,-1,-2,0)
38.93	2.3134	12.2	(2,1,-3,0)
42.69	2.1178	3.2	(3,-1,-2,2)
42.69	2.1178	6.4	(2,1,-3,2)
42.85	2.1106	3.1	(2,-1,-1,4)
42.85	2.1106	6.2	(1,1,-2,4)
44.40	2.0402	2.7	(3,0,-3,0)
44.40	2.0402	1.3	(0,3,-3,0)
45.46	1.9953	26.5	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.29303

eV/atom

Energy/atom

-1.25166

eV/atom

Energy above Hull

0.2930

eV/atom

Uncorrected Energy

-1.2517

eV/atom

Volume/atom

28.46

Å³

c/a Ratio

1.4893

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0202

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.125%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1671

smaller = more stable mixing

VEC

1.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.587

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgksd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026639

Reference Citation

The crystal structure and related material properties of CsRbMg14 were obtained from the Materials Project database (MP-ID: mp-1026639, 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_CsRbMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06755880
_cell_length_b   7.06755810
_cell_length_c   10.52584607
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000330
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsRbMg14
_chemical_formula_sum   'Cs1 Rb1 Mg14'
_cell_volume   455.33019295
_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
  Cs  Cs0  1  0.16666700  0.33333300  0.62500000  1.0
  Rb  Rb1  1  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg2  1  0.17385677  0.83692789  0.12500000  1.0
  Mg  Mg3  1  0.17473444  0.83736672  0.62500000  1.0
  Mg  Mg4  1  0.66307211  0.32614323  0.12500000  1.0
  Mg  Mg5  1  0.66263328  0.32526556  0.62500000  1.0
  Mg  Mg6  1  0.66307211  0.83692789  0.12500000  1.0
  Mg  Mg7  1  0.66263328  0.83736672  0.62500000  1.0
  Mg  Mg8  1  0.35500688  0.14499312  0.37179440  1.0
  Mg  Mg9  1  0.35500688  0.14499312  0.87820560  1.0
  Mg  Mg10  1  0.35500688  0.71001475  0.37179440  1.0
  Mg  Mg11  1  0.35500688  0.71001475  0.87820560  1.0
  Mg  Mg12  1  0.78998525  0.14499312  0.37179440  1.0
  Mg  Mg13  1  0.78998525  0.14499312  0.87820560  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37488304  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87511696  1.0

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