Navigation

HEAS Data Platform · Materials Science Database

CsMg14Al

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028248 · Space group: P-6m2 (#187)

Basic Information

Formula
CsMg14Al
MP-ID
mp-1028248
Elements
3
Sites
16
Density
2.0952
g/cm³
Volume
396.39
ų
Cell a
6.5057
Å
Cell b
6.5057
Å
Cell c
10.8144
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.18 10.8144 17.1 (0,0,0,1)
15.73 5.6341 19.7 (1,0,-1,0)
16.39 5.4072 7.1 (0,0,0,2)
17.75 4.9967 27.9 (1,0,-1,1)
22.79 3.9012 19.6 (1,0,-1,2)
24.70 3.6048 5.4 (0,0,0,3)
27.42 3.2529 5.7 (2,-1,-1,0)
28.66 3.1150 11.2 (2,-1,-1,1)
29.42 3.0365 11.5 (1,0,-1,3)
31.76 2.8171 17.7 (2,0,-2,0)
31.76 2.8171 8.8 (0,2,-2,0)
32.11 2.7874 7.3 (2,-1,-1,2)
32.85 2.7261 8.1 (2,0,-2,1)
33.14 2.7036 25.9 (0,0,0,4)
35.95 2.4983 100.0 (2,0,-2,2)
36.88 2.4375 4.5 (1,0,-1,4)
37.23 2.4150 2.8 (2,-1,-1,3)
40.65 2.2197 2.8 (2,0,-2,3)
42.45 2.1295 3.9 (3,-1,-2,0)
43.30 2.0894 1.9 (3,-1,-2,1)
43.30 2.0894 3.8 (2,1,-3,1)
43.53 2.0792 3.6 (2,-1,-1,4)
44.89 2.0192 2.2 (1,0,-1,5)
45.79 1.9814 1.6 (3,-1,-2,2)
Get direct link

Energy Properties

Formation Energy/atom
0.20993
eV/atom
Energy/atom
-1.50758
eV/atom
Energy above Hull
0.2113
eV/atom
Uncorrected Energy
-1.5076
eV/atom
Volume/atom
24.77
ų
c/a Ratio
1.6623

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
2.5974
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.027%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1495
smaller = more stable mixing
VEC
2.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.313
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.682
Family
Mg-based Alloy
Matrix Element
Mg · 0.875

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1028248
Reference Citation

The crystal structure and related material properties of CsMg14Al were obtained from the Materials Project database (MP-ID: mp-1028248, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CsMg14Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50571334
_cell_length_b   6.50571279
_cell_length_c   10.81436814
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000278
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Al
_chemical_formula_sum   'Cs1 Mg14 Al1'
_cell_volume   396.38898611
_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
  Mg  Mg1  1  0.16101149  0.83050524  0.12500000  1.0
  Mg  Mg2  1  0.17213056  0.83606478  0.62500000  1.0
  Mg  Mg3  1  0.66949476  0.33898851  0.12500000  1.0
  Mg  Mg4  1  0.66393522  0.32786944  0.62500000  1.0
  Mg  Mg5  1  0.66949476  0.83050524  0.12500000  1.0
  Mg  Mg6  1  0.66393522  0.83606478  0.62500000  1.0
  Mg  Mg7  1  0.33662019  0.16337981  0.35481335  1.0
  Mg  Mg8  1  0.33662019  0.16337981  0.89518665  1.0
  Mg  Mg9  1  0.33662019  0.67324139  0.35481335  1.0
  Mg  Mg10  1  0.33662019  0.67324139  0.89518665  1.0
  Mg  Mg11  1  0.82675861  0.16337981  0.35481335  1.0
  Mg  Mg12  1  0.82675861  0.16337981  0.89518665  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.38008448  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.86991552  1.0
  Al  Al15  1  0.16666700  0.33333300  0.12500000  1.0
Get direct link