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CsMg6Si

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021157 · Space group: Amm2 (#38)

Basic Information

Formula
CsMg6Si
MP-ID
mp-1021157
Elements
3
Sites
8
Density
1.8646
g/cm³
Volume
273.25
ų
Cell a
9.6442
Å
Cell b
9.6442
Å
Cell c
4.8342
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
142.57
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.68 9.1344 9.1 (1,-1,0)
15.12 5.8610 99.3 (1,0,0)
18.35 4.8342 29.0 (0,0,1)
19.44 4.5672 26.1 (2,-2,0)
20.46 4.3404 100.0 (2,-1,0)
20.79 4.2727 60.3 (1,-1,1)
23.86 3.7293 70.2 (1,0,1)
26.86 3.3199 76.0 (2,-2,1)
27.62 3.2296 91.0 (2,-1,1)
28.37 3.1463 32.7 (3,-2,0)
28.86 3.0941 9.6 (1,1,0)
29.33 3.0448 40.0 (3,-3,0)
30.50 2.9305 40.1 (2,0,0)
34.00 2.6369 40.6 (3,-2,1)
34.41 2.6060 11.8 (1,1,1)
35.03 2.5616 10.0 (3,-1,0)
35.83 2.5060 93.7 (2,0,1)
37.20 2.4171 41.0 (0,0,2)
37.40 2.4047 8.6 (4,-3,0)
39.46 2.2836 9.1 (4,-4,0)
39.83 2.2635 22.5 (3,-1,1)
40.36 2.2345 17.2 (1,0,2)
41.62 2.1702 20.8 (4,-2,0)
41.96 2.1530 12.2 (4,-3,1)
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Energy Properties

Formation Energy/atom
0.20531
eV/atom
Energy/atom
-1.80921
eV/atom
Energy above Hull
0.2460
eV/atom
Uncorrected Energy
-1.8181
eV/atom
Volume/atom
34.16
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0173
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų

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
0.125

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
0.7672
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.630%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2779
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.625
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1021157
Reference Citation

The crystal structure and related material properties of CsMg6Si were obtained from the Materials Project database (MP-ID: mp-1021157, 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_CsMg6Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64418284
_cell_length_b   9.64418284
_cell_length_c   4.83415600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   142.57491458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Si
_chemical_formula_sum   'Cs1 Mg6 Si1'
_cell_volume   273.24840133
_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  0.29616600  0.70383400  0.50000000  1.0
  Mg  Mg1  1  0.31560900  0.18869500  0.50000000  1.0
  Mg  Mg2  1  0.81130500  0.68439100  0.50000000  1.0
  Mg  Mg3  1  0.19929800  0.29180200  0.00000000  1.0
  Mg  Mg4  1  0.70819800  0.80070200  0.00000000  1.0
  Mg  Mg5  1  0.61402800  0.38597200  0.00000000  1.0
  Mg  Mg6  1  0.11526600  0.88473400  0.00000000  1.0
  Si  Si7  1  0.94100200  0.05899800  0.50000000  1.0
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