CsNaMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017342 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsNaMg6

MP-ID

mp-1017342

Elements

Sites

Density

2.0769

g/cm³

Volume

482.48

Å³

Cell a

5.4151

Cell b

7.4137

Cell c

12.0182

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
14.04	6.3097	46.3	(0,1,1)
14.74	6.0091	22.4	(0,0,2)
16.37	5.4151	22.5	(1,0,0)
21.63	4.1093	58.5	(1,1,1)
22.10	4.0227	26.1	(1,0,2)
24.01	3.7068	10.0	(0,2,0)
25.27	3.5244	18.3	(0,1,3)
28.29	3.1549	39.6	(0,2,2)
29.20	3.0588	10.1	(1,2,0)
29.73	3.0046	11.7	(0,0,4)
30.26	2.9539	18.1	(1,1,3)
32.86	2.7260	100.0	(1,2,2)
33.09	2.7076	34.9	(2,0,0)
34.13	2.6273	53.8	(1,0,4)
36.10	2.4882	9.6	(2,1,1)
36.40	2.4686	4.9	(2,0,2)
37.14	2.4206	8.8	(0,3,1)
38.57	2.3341	6.5	(0,2,4)
39.41	2.2865	7.1	(0,1,5)
40.83	2.2099	6.1	(1,3,1)
41.29	2.1864	4.7	(2,2,0)
42.08	2.1471	9.2	(2,1,3)
42.16	2.1435	6.3	(1,2,4)
42.94	2.1064	5.1	(1,1,5)

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Energy Properties

Formation Energy/atom

0.29883

eV/atom

Energy/atom

-6.41223

eV/atom

Energy above Hull

0.2988

eV/atom

Uncorrected Energy

-1.1966

eV/atom

Volume/atom

30.16

Å³

c/a Ratio

2.2194

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0063

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

0.000

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

3.9247

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.755%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1980

smaller = more stable mixing

VEC

1.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.210

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.549

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfxaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017342

Reference Citation

The crystal structure and related material properties of CsNaMg6 were obtained from the Materials Project database (MP-ID: mp-1017342, 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_CsNaMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41512400
_cell_length_b   7.41365400
_cell_length_c   12.01824400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNaMg6
_chemical_formula_sum   'Cs2 Na2 Mg12'
_cell_volume   482.48268943
_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
  Cs  Cs0  1  0.50000000  0.50000000  0.17388700  1.0
  Cs  Cs1  1  0.50000000  0.00000000  0.67388700  1.0
  Na  Na2  1  0.00000000  0.50000000  0.34433500  1.0
  Na  Na3  1  0.00000000  0.00000000  0.84433500  1.0
  Mg  Mg4  1  0.00000000  0.78912200  0.07088700  1.0
  Mg  Mg5  1  0.00000000  0.21087800  0.07088700  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.83255300  1.0
  Mg  Mg7  1  0.50000000  0.73496800  0.92303100  1.0
  Mg  Mg8  1  0.50000000  0.26503200  0.92303100  1.0
  Mg  Mg9  1  0.50000000  0.50000000  0.66139000  1.0
  Mg  Mg10  1  0.00000000  0.28912200  0.57088700  1.0
  Mg  Mg11  1  0.00000000  0.71087800  0.57088700  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.33255300  1.0
  Mg  Mg13  1  0.50000000  0.23496800  0.42303100  1.0
  Mg  Mg14  1  0.50000000  0.76503200  0.42303100  1.0
  Mg  Mg15  1  0.50000000  0.00000000  0.16139000  1.0

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