CaMg14Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028203 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CaMg14Ni

MP-ID

mp-1028203

Elements

Sites

Density

2.0246

g/cm³

Volume

360.09

Å³

Cell a

6.4484

Cell b

6.2722

Cell c

10.1893

α Angle

90.00

β Angle

90.00

γ Angle

119.10

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
8.68	10.1893	35.4	(0,0,1)
15.73	5.6344	10.2	(1,0,0)
16.17	5.4805	5.8	(1,-1,0)
17.41	5.0947	7.5	(0,0,2)
17.99	4.9308	11.3	(1,0,1)
18.38	4.8266	6.7	(1,-1,1)
23.54	3.7789	4.9	(1,0,2)
26.24	3.3964	1.1	(0,0,3)
28.46	3.1361	2.0	(1,-2,0)
29.06	3.0726	1.3	(2,-1,1)
29.81	2.9973	4.2	(1,-2,1)
30.74	2.9088	4.4	(1,0,3)
30.98	2.8870	5.3	(1,-1,3)
31.76	2.8172	16.2	(2,0,0)
32.68	2.7402	52.9	(2,-2,0)
32.89	2.7235	2.2	(2,-1,2)
32.99	2.7153	1.1	(2,0,1)
33.56	2.6707	2.9	(1,-2,2)
33.88	2.6462	4.0	(2,-2,1)
35.23	2.5473	66.5	(0,0,4)
36.44	2.4654	100.0	(2,0,2)
37.26	2.4133	84.4	(2,-2,2)
37.26	2.4133	84.4	(0,2,2)
38.51	2.3378	5.3	(2,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

0.05379

eV/atom

Energy/atom

-1.85948

eV/atom

Energy above Hull

0.0988

eV/atom

Uncorrected Energy

-1.8595

eV/atom

Volume/atom

22.51

Å³

c/a Ratio

1.5801

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

0.797

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgnah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028203

Reference Citation

The crystal structure and related material properties of CaMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028203, 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_CaMg14Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44839526
_cell_length_b   6.27218999
_cell_length_c   10.18932876
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.10012981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg14Ni
_chemical_formula_sum   'Ca1 Mg14 Ni1'
_cell_volume   360.09253358
_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  0.13799146  0.31899523  0.12500000  1.0
  Mg  Mg1  1  0.17028097  0.33513998  0.62500000  1.0
  Mg  Mg2  1  0.16178258  0.83089079  0.62500000  1.0
  Mg  Mg3  1  0.62793840  0.29932355  0.12500000  1.0
  Mg  Mg4  1  0.66409826  0.33586765  0.62500000  1.0
  Mg  Mg5  1  0.62793840  0.82861385  0.12500000  1.0
  Mg  Mg6  1  0.66409826  0.82822961  0.62500000  1.0
  Mg  Mg7  1  0.33859383  0.16238974  0.37504420  1.0
  Mg  Mg8  1  0.33859383  0.16238974  0.87495580  1.0
  Mg  Mg9  1  0.33859383  0.67620509  0.37504420  1.0
  Mg  Mg10  1  0.33859383  0.67620509  0.87495580  1.0
  Mg  Mg11  1  0.83276001  0.16638050  0.38888344  1.0
  Mg  Mg12  1  0.83276001  0.16638050  0.86111656  1.0
  Mg  Mg13  1  0.86433430  0.68216765  0.34185585  1.0
  Mg  Mg14  1  0.86433430  0.68216765  0.90814415  1.0
  Ni  Ni15  1  0.19730775  0.84865337  0.12500000  1.0

Get direct link