CsMg14Nb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026591 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsMg14Nb

MP-ID

mp-1026591

Elements

Sites

Density

2.4108

g/cm³

Volume

389.91

Å³

Cell a

6.5838

Cell b

6.5838

Cell c

10.3867

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
15.54	5.7018	29.8	(1,0,-1,0)
15.54	5.7018	14.9	(0,1,-1,0)
17.07	5.1934	13.4	(0,0,0,2)
17.75	4.9982	1.8	(1,0,-1,1)
23.17	3.8394	37.6	(1,0,-1,2)
25.73	3.4622	1.3	(0,0,0,3)
27.09	3.2919	12.4	(2,-1,-1,0)
30.20	2.9594	1.9	(1,0,-1,3)
31.38	2.8509	30.3	(2,0,-2,0)
32.19	2.7804	5.1	(2,-1,-1,2)
32.19	2.7804	10.2	(1,1,-2,2)
32.57	2.7492	1.1	(2,0,-2,1)
34.54	2.5967	22.5	(0,0,0,4)
35.94	2.4991	100.0	(2,0,-2,2)
38.08	2.3632	9.2	(1,0,-1,4)
41.92	2.1551	7.8	(3,-1,-2,0)
44.44	2.0388	6.9	(2,-1,-1,4)
45.57	1.9905	3.8	(3,-1,-2,2)
45.57	1.9905	7.6	(2,1,-3,2)
47.35	1.9197	18.6	(2,0,-2,4)
47.86	1.9006	2.5	(3,0,-3,0)
51.18	1.7848	4.1	(3,0,-3,2)
52.89	1.7311	1.1	(0,0,0,6)
54.67	1.6789	1.4	(2,0,-2,5)

Get direct link

Energy Properties

Formation Energy/atom

0.28145

eV/atom

Energy/atom

-1.83329

eV/atom

Energy above Hull

0.2815

eV/atom

Uncorrected Energy

-1.8333

eV/atom

Volume/atom

24.37

Å³

c/a Ratio

1.5776

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0105

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 · 0.875

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

4.7183

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.915%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1482

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.815

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.635

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkqh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026591

Reference Citation

The crystal structure and related material properties of CsMg14Nb were obtained from the Materials Project database (MP-ID: mp-1026591, 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_CsMg14Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58382915
_cell_length_b   6.58382859
_cell_length_c   10.38670220
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000286
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Nb
_chemical_formula_sum   'Cs1 Mg14 Nb1'
_cell_volume   389.91089202
_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  0.17623687  0.83811794  0.12500000  1.0
  Mg  Mg2  1  0.16021134  0.83010517  0.62500000  1.0
  Mg  Mg3  1  0.66188206  0.32376313  0.12500000  1.0
  Mg  Mg4  1  0.66989483  0.33978866  0.62500000  1.0
  Mg  Mg5  1  0.66188206  0.83811794  0.12500000  1.0
  Mg  Mg6  1  0.66989483  0.83010517  0.62500000  1.0
  Mg  Mg7  1  0.33499800  0.16500200  0.39783918  1.0
  Mg  Mg8  1  0.33499800  0.16500200  0.85216082  1.0
  Mg  Mg9  1  0.33499800  0.66999701  0.39783918  1.0
  Mg  Mg10  1  0.33499800  0.66999701  0.85216082  1.0
  Mg  Mg11  1  0.83000299  0.16500200  0.39783918  1.0
  Mg  Mg12  1  0.83000299  0.16500200  0.85216082  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36811727  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88188273  1.0
  Nb  Nb15  1  0.16666700  0.33333300  0.62500000  1.0

Get direct link