CaMg14Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028184 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CaMg14Ni

MP-ID

mp-1028184

Elements

Sites

Density

2.0854

g/cm³

Volume

349.59

Å³

Cell a

6.3259

Cell b

6.3259

Cell c

10.0875

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
8.77	10.0875	4.8	(0,0,0,1)
16.18	5.4784	9.9	(1,0,-1,0)
17.58	5.0437	2.8	(0,0,0,2)
18.43	4.8143	2.9	(1,0,-1,1)
23.98	3.7106	5.5	(1,0,-1,2)
28.21	3.1630	2.2	(2,-1,-1,0)
32.69	2.7392	17.2	(2,0,-2,0)
32.69	2.7392	8.6	(0,2,-2,0)
33.44	2.6796	2.5	(2,-1,-1,2)
35.60	2.5219	23.6	(0,0,0,4)
37.36	2.4071	100.0	(2,0,-2,2)
39.10	2.3039	1.5	(2,-1,-1,3)
39.33	2.2908	1.8	(1,0,-1,4)
42.57	2.1237	1.8	(2,0,-2,3)
46.03	1.9718	1.3	(2,-1,-1,4)
47.46	1.9155	2.7	(3,-1,-2,2)
48.06	1.8932	1.1	(1,0,-1,5)
49.10	1.8553	14.8	(2,0,-2,4)
58.35	1.5815	5.7	(4,-2,-2,0)
58.35	1.5815	11.5	(2,2,-4,0)
64.49	1.4450	1.1	(3,-1,-2,5)
65.10	1.4329	14.8	(2,0,-2,6)
68.51	1.3696	1.8	(4,0,-4,0)
70.25	1.3398	17.1	(4,-2,-2,4)

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Energy Properties

Formation Energy/atom

0.07334

eV/atom

Energy/atom

-1.83993

eV/atom

Energy above Hull

0.1184

eV/atom

Uncorrected Energy

-1.8399

eV/atom

Volume/atom

21.85

Å³

c/a Ratio

1.5946

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

0.8929

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1679

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.251

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.784

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028184

Reference Citation

The crystal structure and related material properties of CaMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028184, 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_CaMg14Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32591747
_cell_length_b   6.32591696
_cell_length_c   10.08747347
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000259
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg14Ni
_chemical_formula_sum   'Ca1 Mg14 Ni1'
_cell_volume   349.59083178
_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
  Ca  Ca0  1  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.17690568  0.83845234  0.12500000  1.0
  Mg  Mg2  1  0.15904431  0.82952166  0.62500000  1.0
  Mg  Mg3  1  0.66154766  0.32309432  0.12500000  1.0
  Mg  Mg4  1  0.67047834  0.34095569  0.62500000  1.0
  Mg  Mg5  1  0.66154766  0.83845234  0.12500000  1.0
  Mg  Mg6  1  0.67047834  0.82952166  0.62500000  1.0
  Mg  Mg7  1  0.32855532  0.17144468  0.39614632  1.0
  Mg  Mg8  1  0.32855532  0.17144468  0.85385368  1.0
  Mg  Mg9  1  0.32855532  0.65711164  0.39614632  1.0
  Mg  Mg10  1  0.32855532  0.65711164  0.85385368  1.0
  Mg  Mg11  1  0.84288836  0.17144468  0.39614632  1.0
  Mg  Mg12  1  0.84288836  0.17144468  0.85385368  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36529006  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88470994  1.0
  Ni  Ni15  1  0.16666700  0.33333300  0.62500000  1.0

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