Mg6CdNi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1021760 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6CdNi

MP-ID

mp-1021760

Elements

Sites

Density

3.2786

g/cm³

Volume

321.04

Å³

Cell a

4.9063

Cell b

6.1411

Cell c

10.6552

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
16.64	5.3276	13.0	(0,0,2)
16.66	5.3207	60.2	(0,1,1)
18.08	4.9063	4.7	(1,0,0)
24.67	3.6091	25.5	(1,0,2)
24.68	3.6069	23.0	(1,1,1)
29.04	3.0745	3.2	(0,1,3)
29.08	3.0706	10.4	(0,2,0)
33.65	2.6638	14.7	(0,0,4)
33.69	2.6603	22.7	(0,2,2)
34.42	2.6053	25.8	(1,1,3)
34.46	2.6028	2.0	(1,2,0)
36.63	2.4532	37.3	(2,0,0)
38.45	2.3410	45.4	(1,0,4)
38.49	2.3387	100.0	(1,2,2)
40.48	2.2283	2.8	(2,0,2)
40.49	2.2278	13.0	(2,1,1)
45.03	2.0133	5.6	(0,1,5)
45.06	2.0121	2.7	(0,2,4)
45.10	2.0103	4.2	(0,3,1)
47.41	1.9176	1.6	(2,1,3)
47.44	1.9166	5.2	(2,2,0)
48.90	1.8626	2.5	(1,1,5)
48.93	1.8617	7.2	(1,2,4)
48.97	1.8602	4.1	(1,3,1)

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Energy Properties

Formation Energy/atom

0.02711

eV/atom

Energy/atom

-2.03826

eV/atom

Energy above Hull

0.1099

eV/atom

Uncorrected Energy

-2.0383

eV/atom

Volume/atom

20.07

Å³

c/a Ratio

2.1717

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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 · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

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

0.4238

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.678%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2192

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.179

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgdxb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021760

Reference Citation

The crystal structure and related material properties of Mg6CdNi were obtained from the Materials Project database (MP-ID: mp-1021760, 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_Mg6CdNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90633500
_cell_length_b   6.14109400
_cell_length_c   10.65515200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CdNi
_chemical_formula_sum   'Mg12 Cd2 Ni2'
_cell_volume   321.04254731
_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
  Mg  Mg0  1  0.00000000  0.75016900  0.08401200  1.0
  Mg  Mg1  1  0.00000000  0.24983100  0.08401200  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33314600  1.0
  Mg  Mg3  1  0.50000000  0.26302700  0.40981400  1.0
  Mg  Mg4  1  0.50000000  0.73697300  0.40981400  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16726700  1.0
  Mg  Mg6  1  0.00000000  0.25016900  0.58401200  1.0
  Mg  Mg7  1  0.00000000  0.74983100  0.58401200  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83314600  1.0
  Mg  Mg9  1  0.50000000  0.76302700  0.90981400  1.0
  Mg  Mg10  1  0.50000000  0.23697300  0.90981400  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66726700  1.0
  Cd  Cd12  1  0.50000000  0.50000000  0.16957200  1.0
  Cd  Cd13  1  0.50000000  0.00000000  0.66957200  1.0
  Ni  Ni14  1  0.00000000  0.50000000  0.34236200  1.0
  Ni  Ni15  1  0.00000000  0.00000000  0.84236200  1.0

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