CsMg14Ti

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026442 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsMg14Ti

MP-ID

mp-1026442

Elements

Sites

Density

2.1645

g/cm³

Volume

399.73

Å³

Cell a

6.5537

Cell b

6.5537

Cell c

10.7465

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
8.23	10.7465	7.7	(0,0,0,1)
15.61	5.6757	18.0	(1,0,-1,0)
15.61	5.6757	9.0	(0,1,-1,0)
16.50	5.3733	9.3	(0,0,0,2)
17.67	5.0187	10.4	(1,0,-1,1)
17.67	5.0187	5.2	(0,1,-1,1)
22.79	3.9020	25.3	(1,0,-1,2)
24.86	3.5822	4.0	(0,0,0,3)
27.21	3.2768	2.6	(2,-1,-1,0)
27.21	3.2768	5.1	(1,1,-2,0)
28.48	3.1344	7.0	(2,-1,-1,1)
29.49	3.0293	7.6	(1,0,-1,3)
31.53	2.8378	18.4	(2,0,-2,0)
31.53	2.8378	9.2	(0,2,-2,0)
31.99	2.7977	9.6	(2,-1,-1,2)
32.64	2.7438	5.2	(2,0,-2,1)
33.35	2.6866	24.7	(0,0,0,4)
35.78	2.5094	100.0	(2,0,-2,2)
37.02	2.4283	5.9	(1,0,-1,4)
37.19	2.4178	1.3	(2,-1,-1,3)
40.56	2.2244	1.8	(2,0,-2,3)
42.12	2.1452	5.0	(3,-1,-2,0)
43.00	2.1037	1.2	(3,-1,-2,1)
43.00	2.1037	2.3	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

0.25167

eV/atom

Energy/atom

-1.72521

eV/atom

Energy above Hull

0.2517

eV/atom

Uncorrected Energy

-1.7252

eV/atom

Volume/atom

24.98

Å³

c/a Ratio

1.6398

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5585

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003900

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

1.1924

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.880%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1410

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.655

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkko

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026442

Reference Citation

The crystal structure and related material properties of CsMg14Ti were obtained from the Materials Project database (MP-ID: mp-1026442, 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_CsMg14Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55368408
_cell_length_b   6.55368352
_cell_length_c   10.74652403
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000280
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Ti
_chemical_formula_sum   'Cs1 Mg14 Ti1'
_cell_volume   399.73263053
_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  0.15877492  0.82938696  0.12500000  1.0
  Mg  Mg2  1  0.17549052  0.83774476  0.62500000  1.0
  Mg  Mg3  1  0.67061304  0.34122508  0.12500000  1.0
  Mg  Mg4  1  0.66225524  0.32450948  0.62500000  1.0
  Mg  Mg5  1  0.67061304  0.82938696  0.12500000  1.0
  Mg  Mg6  1  0.66225524  0.83774476  0.62500000  1.0
  Mg  Mg7  1  0.33609364  0.16390636  0.35222450  1.0
  Mg  Mg8  1  0.33609364  0.16390636  0.89777550  1.0
  Mg  Mg9  1  0.33609364  0.67218828  0.35222450  1.0
  Mg  Mg10  1  0.33609364  0.67218828  0.89777550  1.0
  Mg  Mg11  1  0.82781172  0.16390636  0.35222450  1.0
  Mg  Mg12  1  0.82781172  0.16390636  0.89777550  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.38091437  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.86908563  1.0
  Ti  Ti15  1  0.16666700  0.33333300  0.12500000  1.0

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