CsBaMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026635 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsBaMg14

MP-ID

mp-1026635

Elements

Sites

Density

2.2312

g/cm³

Volume

454.36

Å³

Cell a

7.0578

Cell b

7.0578

Cell c

10.5325

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
14.49	6.1122	69.2	(1,0,-1,0)
16.84	5.2662	20.7	(0,0,0,2)
22.28	3.9896	79.3	(1,0,-1,2)
25.24	3.5289	8.6	(2,-1,-1,0)
25.24	3.5289	17.2	(1,1,-2,0)
29.22	3.0561	32.8	(2,0,-2,0)
29.22	3.0561	16.4	(0,2,-2,0)
30.49	2.9316	9.3	(2,-1,-1,2)
30.49	2.9316	18.6	(1,1,-2,2)
33.91	2.6433	100.0	(2,0,-2,2)
33.91	2.6433	50.0	(0,2,-2,2)
34.05	2.6331	32.5	(0,0,0,4)
37.18	2.4183	14.1	(1,0,-1,4)
38.99	2.3102	21.9	(3,-1,-2,0)
42.74	2.1156	5.2	(3,-1,-2,2)
42.74	2.1156	10.4	(2,1,-3,2)
42.85	2.1104	4.1	(2,-1,-1,4)
42.85	2.1104	8.3	(1,1,-2,4)
44.47	2.0374	3.5	(3,0,-3,0)
44.47	2.0374	1.7	(0,3,-3,0)
45.47	1.9948	28.4	(2,0,-2,4)
47.87	1.9002	10.3	(3,0,-3,2)
51.81	1.7645	8.7	(4,-2,-2,0)
51.81	1.7645	17.4	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

0.21657

eV/atom

Energy/atom

-1.38677

eV/atom

Energy above Hull

0.2342

eV/atom

Uncorrected Energy

-1.3868

eV/atom

Volume/atom

28.40

Å³

c/a Ratio

1.4923

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.815%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1564

smaller = more stable mixing

VEC

1.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkrz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026635

Reference Citation

The crystal structure and related material properties of CsBaMg14 were obtained from the Materials Project database (MP-ID: mp-1026635, 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_CsBaMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05779033
_cell_length_b   7.05778965
_cell_length_c   10.53247329
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000324
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBaMg14
_chemical_formula_sum   'Cs1 Ba1 Mg14'
_cell_volume   454.35827989
_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
  Ba  Ba1  1  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg2  1  0.17323639  0.83661770  0.12500000  1.0
  Mg  Mg3  1  0.17797377  0.83898638  0.62500000  1.0
  Mg  Mg4  1  0.66338230  0.32676361  0.12500000  1.0
  Mg  Mg5  1  0.66101362  0.32202623  0.62500000  1.0
  Mg  Mg6  1  0.66338230  0.83661770  0.12500000  1.0
  Mg  Mg7  1  0.66101362  0.83898638  0.62500000  1.0
  Mg  Mg8  1  0.35284650  0.14715350  0.37853096  1.0
  Mg  Mg9  1  0.35284650  0.14715350  0.87146904  1.0
  Mg  Mg10  1  0.35284650  0.70569399  0.37853096  1.0
  Mg  Mg11  1  0.35284650  0.70569399  0.87146904  1.0
  Mg  Mg12  1  0.79430601  0.14715350  0.37853096  1.0
  Mg  Mg13  1  0.79430601  0.14715350  0.87146904  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37564847  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87435153  1.0

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