Mg14CdNi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028350 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CdNi

MP-ID

mp-1028350

Elements

Sites

Density

2.4936

g/cm³

Volume

340.54

Å³

Cell a

6.3028

Cell b

6.3188

Cell c

9.8818

α Angle

90.00

β Angle

90.00

γ Angle

120.08

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
8.95	9.8818	64.2	(0,0,1)
16.21	5.4676	3.3	(1,-1,0)
16.25	5.4538	16.8	(1,0,0)
17.95	4.9409	12.4	(0,0,2)
18.55	4.7841	5.8	(1,-1,1)
18.58	4.7748	23.6	(1,0,1)
24.28	3.6658	2.2	(1,-1,2)
24.28	3.6658	2.2	(0,1,2)
24.31	3.6617	10.6	(1,0,2)
27.07	3.2939	2.3	(0,0,3)
28.25	3.1594	4.1	(1,-2,0)
28.32	3.1514	1.1	(2,-1,0)
29.69	3.0093	6.4	(1,-2,1)
29.76	3.0024	1.2	(2,-1,1)
29.76	3.0024	1.2	(1,1,1)
31.71	2.8215	2.4	(1,-1,3)
31.74	2.8196	5.1	(1,0,3)
32.76	2.7338	28.5	(2,-2,0)
32.84	2.7269	14.0	(2,0,0)
33.67	2.6617	4.9	(1,-2,2)
33.73	2.6570	1.6	(2,-1,2)
34.03	2.6348	9.1	(2,-2,1)
34.11	2.6286	4.5	(2,0,1)
36.37	2.4704	35.3	(0,0,4)

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Energy Properties

Formation Energy/atom

0.03632

eV/atom

Energy/atom

-1.81160

eV/atom

Energy above Hull

0.0777

eV/atom

Uncorrected Energy

-1.8116

eV/atom

Volume/atom

21.28

Å³

c/a Ratio

1.5678

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

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

0.4407

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.624%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1667

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.330

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgnfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028350

Reference Citation

The crystal structure and related material properties of Mg14CdNi were obtained from the Materials Project database (MP-ID: mp-1028350, 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_Mg14CdNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30281291
_cell_length_b   6.31878499
_cell_length_c   9.88175854
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.08386864
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CdNi
_chemical_formula_sum   'Mg14 Cd1 Ni1'
_cell_volume   340.53771163
_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
  Mg  Mg0  1  0.16761549  0.33380724  0.62500000  1.0
  Mg  Mg1  1  0.17021281  0.83510590  0.62500000  1.0
  Mg  Mg2  1  0.67314498  0.33832489  0.12500000  1.0
  Mg  Mg3  1  0.66509886  0.33047948  0.62500000  1.0
  Mg  Mg4  1  0.67314498  0.83481909  0.12500000  1.0
  Mg  Mg5  1  0.66509886  0.83461838  0.62500000  1.0
  Mg  Mg6  1  0.32593475  0.17185352  0.36016838  1.0
  Mg  Mg7  1  0.32593475  0.17185352  0.88983162  1.0
  Mg  Mg8  1  0.32593475  0.65408223  0.36016838  1.0
  Mg  Mg9  1  0.32593475  0.65408223  0.88983162  1.0
  Mg  Mg10  1  0.84481869  0.17240985  0.36526349  1.0
  Mg  Mg11  1  0.84481869  0.17240985  0.88473651  1.0
  Mg  Mg12  1  0.83331230  0.66665665  0.37728090  1.0
  Mg  Mg13  1  0.83331230  0.66665665  0.87271910  1.0
  Cd  Cd14  1  0.16108190  0.83054045  0.12500000  1.0
  Ni  Ni15  1  0.16460115  0.33230007  0.12500000  1.0

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