YbMg(Ga2Ni)2

High-Entropy Materials HEA

MP-ID: mp-3249679 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YbMg(Ga2Ni)2

MP-ID

mp-3249679

Elements

Sites

Density

7.7956

g/cm³

Volume

126.45

Å³

Cell a

5.0442

Cell b

5.0442

Cell c

6.8492

α Angle

90.00

β Angle

90.00

γ Angle

133.48

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
12.93	6.8492	41.7	(0,0,1)
19.15	4.6343	15.0	(1,-1,0)
23.17	3.8382	12.9	(1,-1,1)
24.32	3.6600	4.5	(1,0,0)
26.02	3.4246	4.5	(0,0,2)
27.63	3.2280	31.4	(1,0,1)
32.51	2.7542	10.6	(1,-1,2)
35.91	2.5006	100.0	(1,0,2)
36.82	2.4414	32.6	(2,-1,0)
38.87	2.3171	8.7	(2,-2,0)
39.17	2.2997	33.9	(2,-1,1)
39.17	2.2997	33.9	(1,-2,1)
39.47	2.2831	4.0	(0,0,3)
41.12	2.1949	33.7	(2,-2,1)
44.22	2.0480	26.0	(1,-1,3)
45.54	1.9919	39.7	(1,1,0)
45.64	1.9879	14.2	(2,-1,2)
45.64	1.9879	14.2	(1,-2,2)
46.90	1.9371	28.5	(1,0,3)
47.37	1.9191	16.2	(2,-2,2)
47.54	1.9126	3.4	(1,1,1)
49.83	1.8300	1.2	(2,0,0)
49.83	1.8300	1.2	(0,2,0)
51.70	1.7680	3.1	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.51912

eV/atom

Energy/atom

-14.32327

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3233

eV/atom

Volume/atom

15.81

Å³

c/a Ratio

1.3578

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

Ga · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.5439

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.909%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2843

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249679

Reference Citation

The crystal structure and related material properties of YbMg(Ga2Ni)2 were obtained from the Materials Project database (MP-ID: mp-3249679, 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_YbMg(Ga2Ni)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04421467
_cell_length_b   5.04421437
_cell_length_c   6.84916508
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   133.48308308
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbMg(Ga2Ni)2
_chemical_formula_sum   'Yb1 Mg1 Ga4 Ni2'
_cell_volume   126.44701580
_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
  Yb  Yb0  1  0.43461426  0.56538574  0.75000000  1.0
  Mg  Mg1  1  0.56793289  0.43206711  0.25000000  1.0
  Ga  Ga2  1  0.85221300  0.14778700  0.44110239  1.0
  Ga  Ga3  1  0.14576542  0.85423458  0.54844480  1.0
  Ga  Ga4  1  0.85221300  0.14778700  0.05889761  1.0
  Ga  Ga5  1  0.14576542  0.85423458  0.95155520  1.0
  Ni  Ni6  1  0.28644869  0.71355131  0.25000000  1.0
  Ni  Ni7  1  0.71504733  0.28495267  0.75000000  1.0

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