CsMg14Zr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027861 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsMg14Zr

MP-ID

mp-1027861

Elements

Sites

Density

2.3254

g/cm³

Volume

403.03

Å³

Cell a

6.6830

Cell b

6.6830

Cell c

10.4198

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
15.31	5.7877	41.3	(1,0,-1,0)
17.02	5.2099	12.3	(0,0,0,2)
17.53	5.0596	2.4	(1,0,-1,1)
22.97	3.8722	37.7	(1,0,-1,2)
25.65	3.4733	1.0	(0,0,0,3)
26.68	3.3415	12.2	(2,-1,-1,0)
28.04	3.1819	1.3	(2,-1,-1,1)
30.00	2.9781	1.5	(1,0,-1,3)
30.90	2.8938	20.1	(2,0,-2,0)
30.90	2.8938	10.1	(0,2,-2,0)
31.82	2.8127	14.9	(2,-1,-1,2)
32.10	2.7883	1.1	(2,0,-2,1)
34.43	2.6049	22.7	(0,0,0,4)
35.48	2.5298	100.0	(2,0,-2,2)
37.88	2.3754	8.5	(1,0,-1,4)
41.27	2.1875	8.4	(3,-1,-2,0)
44.08	2.0544	6.5	(2,-1,-1,4)
44.94	2.0170	3.4	(3,-1,-2,2)
44.94	2.0170	6.7	(2,1,-3,2)
46.93	1.9361	12.2	(2,0,-2,4)
46.93	1.9361	6.1	(0,2,-2,4)
47.11	1.9292	1.7	(3,0,-3,0)
50.44	1.8092	4.1	(3,0,-3,2)
54.24	1.6911	1.1	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

0.21613

eV/atom

Energy/atom

-1.80151

eV/atom

Energy above Hull

0.2161

eV/atom

Uncorrected Energy

-1.8015

eV/atom

Volume/atom

25.19

Å³

c/a Ratio

1.5591

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

2.8165

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.560%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1263

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.678

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmnd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027861

Reference Citation

The crystal structure and related material properties of CsMg14Zr were obtained from the Materials Project database (MP-ID: mp-1027861, 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_CsMg14Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68302567
_cell_length_b   6.68302507
_cell_length_c   10.41975640
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000290
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Zr
_chemical_formula_sum   'Cs1 Mg14 Zr1'
_cell_volume   403.02724402
_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  0.16474738  0.83237319  0.12500000  1.0
  Mg  Mg2  1  0.17603255  0.83801577  0.62500000  1.0
  Mg  Mg3  1  0.66762681  0.33525262  0.12500000  1.0
  Mg  Mg4  1  0.66198423  0.32396745  0.62500000  1.0
  Mg  Mg5  1  0.66762681  0.83237319  0.12500000  1.0
  Mg  Mg6  1  0.66198423  0.83801577  0.62500000  1.0
  Mg  Mg7  1  0.33872443  0.16127557  0.35768250  1.0
  Mg  Mg8  1  0.33872443  0.16127557  0.89231750  1.0
  Mg  Mg9  1  0.33872443  0.67744985  0.35768250  1.0
  Mg  Mg10  1  0.33872443  0.67744985  0.89231750  1.0
  Mg  Mg11  1  0.82255015  0.16127557  0.35768250  1.0
  Mg  Mg12  1  0.82255015  0.16127557  0.89231750  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37808219  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87191781  1.0
  Zr  Zr15  1  0.16666700  0.33333300  0.12500000  1.0

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