CsMg6Ti

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021419 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

CsMg6Ti

MP-ID

mp-1021419

Elements

Sites

Density

2.4698

g/cm³

Volume

219.58

Å³

Cell a

8.0034

Cell b

8.0034

Cell c

3.4281

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.06	8.0034	18.4	(1,0,0)
15.66	5.6593	61.1	(1,1,0)
22.21	4.0017	30.2	(2,0,0)
24.88	3.5793	25.5	(2,1,0)
25.99	3.4281	8.2	(0,0,1)
28.32	3.1512	19.7	(1,0,1)
30.49	2.9321	19.3	(1,1,1)
31.62	2.8296	58.6	(2,2,0)
33.59	2.6678	12.8	(3,0,0)
34.45	2.6034	100.0	(2,0,1)
35.47	2.5309	10.2	(3,1,0)
36.29	2.4757	5.9	(2,1,1)
41.37	2.1822	13.5	(2,2,1)
44.50	2.0361	19.7	(3,1,1)
45.32	2.0009	17.4	(4,0,0)
46.80	1.9411	2.0	(4,1,0)
48.24	1.8864	5.8	(3,3,0)
48.88	1.8632	15.6	(3,2,1)
51.03	1.7896	10.7	(4,2,0)
52.99	1.7281	8.8	(4,0,1)
53.46	1.7140	7.4	(0,0,2)
54.31	1.6891	5.0	(4,1,1)
55.61	1.6527	1.3	(3,3,1)
56.06	1.6404	4.1	(1,1,2)

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Energy Properties

Formation Energy/atom

0.33456

eV/atom

Energy/atom

-1.98872

eV/atom

Energy above Hull

0.3346

eV/atom

Uncorrected Energy

-1.9887

eV/atom

Volume/atom

27.45

Å³

c/a Ratio

0.4283

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0607

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009380

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

0.000

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

1.1330

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.871%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1977

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.250

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)

aaacgdrq aaadaxum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021419

Reference Citation

The crystal structure and related material properties of CsMg6Ti were obtained from the Materials Project database (MP-ID: mp-1021419, 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

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Raw CIF Data

# generated using pymatgen
data_CsMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00343700
_cell_length_b   8.00343700
_cell_length_c   3.42805800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Ti
_chemical_formula_sum   'Cs1 Mg6 Ti1'
_cell_volume   219.58426826
_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  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.79218800  0.20781200  0.00000000  1.0
  Mg  Mg4  1  0.20781200  0.79218800  0.00000000  1.0
  Mg  Mg5  1  0.79218800  0.79218800  0.00000000  1.0
  Mg  Mg6  1  0.20781200  0.20781200  0.00000000  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.50000000  1.0

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