CsBaMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017090 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsBaMg6

MP-ID

mp-1017090

Elements

Sites

Density

2.5017

g/cm³

Volume

552.33

Å³

Cell a

5.1643

Cell b

7.2010

Cell c

14.8523

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
11.92	7.4261	54.3	(0,0,2)
17.17	5.1643	42.6	(1,0,0)
20.95	4.2399	82.0	(1,0,2)
23.97	3.7131	32.0	(0,0,4)
24.73	3.6005	18.3	(0,2,0)
27.53	3.2398	56.1	(0,2,2)
27.87	3.2013	1.2	(1,1,3)
29.63	3.0147	67.3	(1,0,4)
30.26	2.9535	21.8	(1,2,0)
32.63	2.7444	100.0	(1,2,2)
34.71	2.5848	24.1	(0,2,4)
34.74	2.5822	29.7	(2,0,0)
36.29	2.4754	12.2	(0,0,6)
36.85	2.4389	7.7	(2,0,2)
38.97	2.3115	15.5	(1,2,4)
40.41	2.2322	5.7	(1,0,6)
42.65	2.1199	13.6	(2,0,4)
43.11	2.0983	8.2	(2,2,0)
44.41	2.0398	16.7	(0,2,6)
44.89	2.0193	29.0	(2,2,2)
47.95	1.8972	24.4	(1,2,6)
48.05	1.8935	1.2	(1,1,7)
49.07	1.8565	5.4	(0,0,8)
49.92	1.8268	16.9	(2,2,4)

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Energy Properties

Formation Energy/atom

0.22837

eV/atom

Energy/atom

-1.34786

eV/atom

Energy above Hull

0.2610

eV/atom

Uncorrected Energy

-1.3479

eV/atom

Volume/atom

34.52

Å³

c/a Ratio

2.8759

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

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 · 0.750

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.732%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2050

smaller = more stable mixing

VEC

1.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.575

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017090

Reference Citation

The crystal structure and related material properties of CsBaMg6 were obtained from the Materials Project database (MP-ID: mp-1017090, 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_CsBaMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16432000
_cell_length_b   7.20097200
_cell_length_c   14.85226000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBaMg6
_chemical_formula_sum   'Cs2 Ba2 Mg12'
_cell_volume   552.32768239
_cell_formula_units_Z   2
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  0.00000000  0.18203200  1.0
  Cs  Cs1  1  0.50000000  0.50000000  0.68203200  1.0
  Ba  Ba2  1  0.50000000  0.50000000  0.17135700  1.0
  Ba  Ba3  1  0.50000000  0.00000000  0.67135700  1.0
  Mg  Mg4  1  0.50000000  0.25944200  0.42195500  1.0
  Mg  Mg5  1  0.50000000  0.74055800  0.42195500  1.0
  Mg  Mg6  1  0.00000000  0.73888700  0.03607000  1.0
  Mg  Mg7  1  0.00000000  0.26111300  0.03607000  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.36820900  1.0
  Mg  Mg9  1  0.00000000  0.50000000  0.36234800  1.0
  Mg  Mg10  1  0.50000000  0.75944200  0.92195500  1.0
  Mg  Mg11  1  0.50000000  0.24055800  0.92195500  1.0
  Mg  Mg12  1  0.00000000  0.23888700  0.53607000  1.0
  Mg  Mg13  1  0.00000000  0.76111300  0.53607000  1.0
  Mg  Mg14  1  0.00000000  0.50000000  0.86820900  1.0
  Mg  Mg15  1  0.00000000  0.00000000  0.86234800  1.0

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