Mg(NiGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104779 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Mg(NiGe)6

MP-ID

mp-1104779

Elements

Sites

Density

7.6373

g/cm³

Volume

176.62

Å³

Cell a

5.0996

Cell b

5.1011

Cell c

7.8390

α Angle

90.00

β Angle

90.00

γ Angle

119.99

Space Group

P6/mmm

Point Group

6/mmm

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
11.29	7.8390	6.9	(0,0,0,1)
20.10	4.4181	8.0	(0,1,-1,0)
20.10	4.4168	8.0	(1,-1,0,0)
20.10	4.4168	8.0	(1,0,-1,0)
22.69	3.9195	9.5	(0,0,0,2)
23.11	3.8489	3.1	(0,1,-1,1)
23.11	3.8480	6.2	(1,0,-1,1)
30.49	2.9320	1.8	(0,1,-1,2)
30.49	2.9316	3.5	(1,0,-1,2)
34.32	2.6130	5.4	(0,0,0,3)
35.19	2.5505	21.1	(1,-2,1,0)
35.19	2.5505	21.1	(1,1,-2,0)
35.20	2.5498	21.1	(2,-1,-1,0)
37.07	2.4254	1.9	(1,1,-2,1)
40.09	2.2491	7.6	(0,1,-1,3)
40.09	2.2489	7.6	(1,-1,0,3)
40.09	2.2489	7.6	(1,0,-1,3)
40.85	2.2090	19.8	(0,2,-2,0)
40.86	2.2084	19.8	(2,-2,0,0)
40.86	2.2084	19.8	(2,0,-2,0)
42.28	2.1378	32.0	(1,-2,1,2)
42.28	2.1378	32.0	(1,1,-2,2)
42.29	2.1373	31.9	(2,-1,-1,2)
46.33	1.9598	30.6	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.26231

eV/atom

Energy/atom

-5.18919

eV/atom

Energy above Hull

0.0550

eV/atom

Uncorrected Energy

-5.1892

eV/atom

Volume/atom

13.59

Å³

c/a Ratio

1.5372

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Ni · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

1.7096

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.445%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1797

smaller = more stable mixing

VEC

6.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.325

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaealmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104779

Reference Citation

The crystal structure and related material properties of Mg(NiGe)6 were obtained from the Materials Project database (MP-ID: mp-1104779, 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_Mg(NiGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09961686
_cell_length_b   5.10105983
_cell_length_c   7.83901500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99065284
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(NiGe)6
_chemical_formula_sum   'Mg1 Ni6 Ge6'
_cell_volume   176.61638465
_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  0.99999800  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.49999700  0.00000000  0.24914600  1.0
  Ni  Ni2  1  0.50000100  0.50000600  0.24916000  1.0
  Ni  Ni3  1  0.99999400  0.49999400  0.24916000  1.0
  Ni  Ni4  1  0.49999700  0.00000000  0.75085400  1.0
  Ni  Ni5  1  0.50000100  0.50000600  0.75084000  1.0
  Ni  Ni6  1  0.99999400  0.49999400  0.75084000  1.0
  Ge  Ge7  1  0.33329500  0.66667800  0.00000000  1.0
  Ge  Ge8  1  0.66661700  0.33332200  0.00000000  1.0
  Ge  Ge9  1  0.33328600  0.66664500  0.50000000  1.0
  Ge  Ge10  1  0.66664100  0.33335500  0.50000000  1.0
  Ge  Ge11  1  0.99999000  0.00000000  0.33946000  1.0
  Ge  Ge12  1  0.99999000  0.00000000  0.66054000  1.0

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