CsMg6C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016556 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

CsMg6C

MP-ID

mp-1016556

Elements

Sites

Density

2.1298

g/cm³

Volume

226.69

Å³

Cell a

12.1588

Cell b

12.1588

Cell c

3.5354

α Angle

85.36

β Angle

85.36

γ Angle

152.53

Space Group

Point Group

Crystal System

Monoclinic

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
7.48	11.8112	23.2	(1,-1,0)
15.00	5.9056	43.3	(2,-2,0)
16.76	5.2908	100.0	(1,0,0)
19.86	4.4695	89.7	(2,-1,0)
22.58	3.9371	45.0	(3,-3,0)
24.99	3.5639	51.7	(3,-2,0)
26.52	3.3616	52.4	(1,0,1)
26.82	3.3243	9.1	(0,0,1)
27.88	3.2000	24.9	(1,-1,1)
28.63	3.1185	22.9	(2,-1,1)
30.27	2.9528	34.2	(4,-4,0)
30.87	2.8969	86.1	(2,-2,1)
31.21	2.8660	31.0	(4,-3,0)
32.47	2.7576	26.0	(3,-2,1)
33.00	2.7144	5.3	(1,1,0)
33.89	2.6454	50.8	(2,0,0)
34.84	2.5754	3.5	(1,1,1)
35.34	2.5400	3.8	(3,-3,1)
35.68	2.5163	35.9	(2,0,1)
36.38	2.4698	11.4	(1,0,-1)
36.43	2.4663	5.4	(3,-1,0)
37.57	2.3938	23.3	(4,-3,1)
37.99	2.3684	32.9	(2,-1,-1)
38.08	2.3630	9.5	(5,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

0.39075

eV/atom

Energy/atom

-2.09947

eV/atom

Energy above Hull

0.3965

eV/atom

Uncorrected Energy

-2.0995

eV/atom

Volume/atom

28.34

Å³

c/a Ratio

0.2908

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0073

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.125

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

0.5472

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4668

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvyn aaacfwct

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016556

Reference Citation

The crystal structure and related material properties of CsMg6C were obtained from the Materials Project database (MP-ID: mp-1016556, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CsMg6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.15882628
_cell_length_b   12.15882628
_cell_length_c   3.53537657
_cell_angle_alpha   85.36476321
_cell_angle_beta   85.36476321
_cell_angle_gamma   152.53136240
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6C
_chemical_formula_sum   'Cs1 Mg6 C1'
_cell_volume   226.68838873
_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  0.78294300  0.21705700  0.00000000  1.0
  Mg  Mg1  1  0.80492800  0.72563900  0.87557300  1.0
  Mg  Mg2  1  0.27436100  0.19507200  0.12442700  1.0
  Mg  Mg3  1  0.68529300  0.80333000  0.37292200  1.0
  Mg  Mg4  1  0.19667000  0.31470700  0.62707800  1.0
  Mg  Mg5  1  0.63332400  0.36667600  0.50000000  1.0
  Mg  Mg6  1  0.15817500  0.84182500  0.50000000  1.0
  C  C7  1  0.46188700  0.53811300  0.00000000  1.0

Get direct link