CsMg6Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022474 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Ni

MP-ID

mp-1022474

Elements

Sites

Density

2.1622

g/cm³

Volume

259.15

Å³

Cell a

9.6281

Cell b

6.1374

Cell c

4.6268

α Angle

90.00

β Angle

90.00

γ Angle

108.59

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
9.69	9.1260	14.8	(1,0,0)
15.23	5.8173	56.5	(1,-1,0)
19.18	4.6268	29.6	(0,0,1)
19.45	4.5630	9.7	(2,0,0)
20.56	4.3208	100.0	(2,-1,0)
21.53	4.1268	25.0	(1,0,1)
24.58	3.6211	39.8	(1,-1,1)
27.45	3.2489	47.8	(2,0,1)
28.26	3.1579	42.0	(2,-1,1)
28.26	3.1579	42.0	(1,1,1)
28.45	3.1374	9.4	(3,-1,0)
28.45	3.1374	9.4	(2,1,0)
29.10	3.0687	10.9	(1,-2,0)
29.36	3.0420	34.4	(3,0,0)
30.74	2.9087	9.9	(2,-2,0)
30.74	2.9087	9.9	(0,2,0)
34.54	2.5967	7.9	(3,-1,1)
34.54	2.5967	7.9	(2,1,1)
35.09	2.5573	12.9	(1,-2,1)
35.25	2.5464	1.7	(3,-2,0)
35.31	2.5418	3.0	(3,0,1)
36.49	2.4625	55.4	(2,-2,1)
37.48	2.3998	4.9	(4,-1,0)
38.93	2.3134	28.8	(0,0,2)

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Energy Properties

Formation Energy/atom

0.26250

eV/atom

Energy/atom

-1.79636

eV/atom

Energy above Hull

0.3199

eV/atom

Uncorrected Energy

-1.7964

eV/atom

Volume/atom

32.39

Å³

c/a Ratio

0.4806

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 · 0.750

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

0.7714

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.854%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2805

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.500

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 (1)

aaacgeny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022474

Reference Citation

The crystal structure and related material properties of CsMg6Ni were obtained from the Materials Project database (MP-ID: mp-1022474, 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_CsMg6Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62807336
_cell_length_b   6.13737940
_cell_length_c   4.62682939
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.58573168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Ni
_chemical_formula_sum   'Cs1 Mg6 Ni1'
_cell_volume   259.14596961
_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  0.07631984  0.78815942  0.25000000  1.0
  Mg  Mg1  1  0.61595248  0.29871329  0.25000000  1.0
  Mg  Mg2  1  0.61595248  0.81723818  0.25000000  1.0
  Mg  Mg3  1  0.39866657  0.21318373  0.75000000  1.0
  Mg  Mg4  1  0.39866657  0.68548385  0.75000000  1.0
  Mg  Mg5  1  0.76928227  0.13464164  0.75000000  1.0
  Mg  Mg6  1  0.72287424  0.61143762  0.75000000  1.0
  Ni  Ni7  1  0.40228554  0.45114227  0.25000000  1.0

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