CsNaMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026676 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsNaMg14

MP-ID

mp-1026676

Elements

Sites

Density

1.9604

g/cm³

Volume

420.27

Å³

Cell a

6.6925

Cell b

6.6925

Cell c

10.8348

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
8.16	10.8348	20.4	(0,0,0,1)
15.29	5.7959	16.0	(1,0,-1,0)
16.36	5.4174	6.0	(0,0,0,2)
17.35	5.1106	30.9	(1,0,-1,1)
22.46	3.9577	20.2	(1,0,-1,2)
24.65	3.6116	4.4	(0,0,0,3)
26.64	3.3463	1.9	(2,-1,-1,0)
26.64	3.3463	3.8	(1,1,-2,0)
27.91	3.1973	11.4	(2,-1,-1,1)
29.13	3.0652	10.5	(1,0,-1,3)
30.86	2.8980	17.7	(2,0,-2,0)
30.86	2.8980	8.9	(0,2,-2,0)
31.42	2.8469	6.8	(2,-1,-1,2)
31.97	2.7995	5.4	(2,0,-2,1)
31.97	2.7995	2.7	(0,2,-2,1)
33.07	2.7087	25.3	(0,0,0,4)
35.12	2.5553	100.0	(2,0,-2,2)
36.61	2.4546	3.4	(2,-1,-1,3)
36.62	2.4539	3.7	(1,0,-1,4)
39.88	2.2603	3.0	(2,0,-2,3)
41.21	2.1906	4.8	(3,-1,-2,0)
42.08	2.1472	6.1	(3,-1,-2,1)
42.96	2.1054	3.2	(2,-1,-1,4)
44.62	2.0309	3.6	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.22251

eV/atom

Energy/atom

-5.21767

eV/atom

Energy above Hull

0.2225

eV/atom

Uncorrected Energy

-1.3373

eV/atom

Volume/atom

26.27

Å³

c/a Ratio

1.6190

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0085

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

4.6389

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.655%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1509

smaller = more stable mixing

VEC

1.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.706

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026676

Reference Citation

The crystal structure and related material properties of CsNaMg14 were obtained from the Materials Project database (MP-ID: mp-1026676, 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…

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Raw CIF Data

# generated using pymatgen
data_CsNaMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69252242
_cell_length_b   6.69252182
_cell_length_c   10.83483417
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNaMg14
_chemical_formula_sum   'Cs1 Na1 Mg14'
_cell_volume   420.27399483
_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
  Na  Na1  1  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg2  1  0.16992332  0.83496116  0.12500000  1.0
  Mg  Mg3  1  0.17022347  0.83511123  0.62500000  1.0
  Mg  Mg4  1  0.66503884  0.33007668  0.12500000  1.0
  Mg  Mg5  1  0.66488877  0.32977653  0.62500000  1.0
  Mg  Mg6  1  0.66503884  0.83496116  0.12500000  1.0
  Mg  Mg7  1  0.66488877  0.83511123  0.62500000  1.0
  Mg  Mg8  1  0.34233184  0.15766816  0.36025475  1.0
  Mg  Mg9  1  0.34233184  0.15766816  0.88974525  1.0
  Mg  Mg10  1  0.34233184  0.68466468  0.36025475  1.0
  Mg  Mg11  1  0.34233184  0.68466468  0.88974525  1.0
  Mg  Mg12  1  0.81533532  0.15766816  0.36025475  1.0
  Mg  Mg13  1  0.81533532  0.15766816  0.88974525  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37864488  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87135512  1.0

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