CsMg14C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026565 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsMg14C

MP-ID

mp-1026565

Elements

Sites

Density

2.1037

g/cm³

Volume

382.98

Å³

Cell a

6.3457

Cell b

6.3457

Cell c

10.9824

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
8.05	10.9824	28.4	(0,0,0,1)
16.13	5.4955	31.4	(1,0,-1,0)
16.14	5.4912	13.6	(0,0,0,2)
18.05	4.9146	57.8	(1,0,-1,1)
22.89	3.8844	21.6	(1,0,-1,2)
24.31	3.6608	20.2	(0,0,0,3)
28.12	3.1728	2.4	(2,-1,-1,0)
28.12	3.1728	4.8	(1,1,-2,0)
29.30	3.0482	28.2	(2,-1,-1,1)
29.31	3.0467	36.7	(1,0,-1,3)
32.59	2.7478	40.5	(2,0,-2,0)
32.59	2.7472	7.9	(2,-1,-1,2)
32.61	2.7456	35.2	(0,0,0,4)
33.62	2.6656	14.4	(2,0,-2,1)
33.62	2.6656	7.2	(0,2,-2,1)
36.57	2.4573	100.0	(2,0,-2,2)
36.57	2.4573	50.0	(0,2,-2,2)
36.59	2.4561	6.1	(1,0,-1,4)
37.51	2.3976	1.4	(2,-1,-1,3)
37.51	2.3976	2.9	(1,1,-2,3)
41.07	2.1976	7.6	(2,0,-2,3)
43.57	2.0771	2.8	(3,-1,-2,0)
43.59	2.0762	6.6	(2,-1,-1,4)
44.39	2.0409	4.7	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

0.49203

eV/atom

Energy/atom

-1.56832

eV/atom

Energy above Hull

0.4949

eV/atom

Uncorrected Energy

-1.5683

eV/atom

Volume/atom

23.94

Å³

c/a Ratio

1.7307

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0341

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

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

0.063

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

0.5213

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.161%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3331

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkph

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026565

Reference Citation

The crystal structure and related material properties of CsMg14C were obtained from the Materials Project database (MP-ID: mp-1026565, 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_CsMg14C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34564779
_cell_length_b   6.34564729
_cell_length_c   10.98243466
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000266
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14C
_chemical_formula_sum   'Cs1 Mg14 C1'
_cell_volume   382.98444958
_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  0.12500000  1.0
  Mg  Mg1  1  0.17221000  0.83610450  0.12500000  1.0
  Mg  Mg2  1  0.15211994  0.82605947  0.62500000  1.0
  Mg  Mg3  1  0.66389550  0.32779000  0.12500000  1.0
  Mg  Mg4  1  0.67394053  0.34788006  0.62500000  1.0
  Mg  Mg5  1  0.66389550  0.83610450  0.12500000  1.0
  Mg  Mg6  1  0.67394053  0.82605947  0.62500000  1.0
  Mg  Mg7  1  0.32632588  0.17367412  0.41671982  1.0
  Mg  Mg8  1  0.32632588  0.17367412  0.83328018  1.0
  Mg  Mg9  1  0.32632588  0.65265276  0.41671982  1.0
  Mg  Mg10  1  0.32632588  0.65265276  0.83328018  1.0
  Mg  Mg11  1  0.84734724  0.17367412  0.41671982  1.0
  Mg  Mg12  1  0.84734724  0.17367412  0.83328018  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36544003  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88455997  1.0
  C  C15  1  0.16666700  0.33333300  0.62500000  1.0

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