YbGa2(SnIr)4

高熵材料 HEA

MP-ID: mp-3251468 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

YbGa2(SnIr)4

MP-ID

mp-3251468

Elements

Sites

Density

11.6574

g/cm³

Volume

221.67

Å³

Cell a

6.7668

Cell b

6.7668

Cell c

6.7815

α Angle

119.43

β Angle

119.43

γ Angle

90.87

Space Group

Fmm2

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
15.98	5.5463	50.8	(1,0,0)
18.32	4.8416	7.8	(0,0,1)
18.40	4.8210	11.6	(1,-1,0)
18.69	4.7484	54.6	(1,1,-1)
26.08	3.4163	11.0	(1,-1,1)
26.29	3.3901	18.0	(1,1,0)
26.29	3.3901	18.0	(1,1,-2)
26.34	3.3830	31.3	(2,0,-1)
30.69	2.9132	39.1	(1,0,1)
30.69	2.9132	13.0	(1,0,-2)
30.79	2.9043	24.3	(2,-1,0)
30.79	2.9043	8.1	(2,-1,-1)
31.14	2.8723	32.3	(2,1,-1)
32.28	2.7731	19.3	(2,0,0)
32.28	2.7731	19.3	(2,0,-2)
37.14	2.4208	16.3	(0,0,2)
37.30	2.4105	43.2	(2,-2,0)
37.90	2.3742	2.4	(2,2,-2)
40.74	2.2147	61.4	(2,-1,1)
40.74	2.2147	61.4	(1,-2,-1)
41.02	2.2004	34.0	(2,1,0)
41.02	2.2004	34.0	(2,1,-3)
41.09	2.1966	100.0	(3,0,-1)
41.75	2.1634	20.5	(1,-1,2)

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Energy Properties

Formation Energy/atom

-0.53129

eV/atom

Energy/atom

-33.97102

eV/atom

Energy above Hull

0.0215

eV/atom

Uncorrected Energy

-33.9710

eV/atom

Volume/atom

20.15

Å³

c/a Ratio

1.0022

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

Sn · 0.364

Element Family

PostTransition-Noble

Solute Fraction

0.636

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2637

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5060

J/mol·K

Ω Parameter

38.3987

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.243%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3032

smaller = more stable mixing

VEC

6.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.365

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9115

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczwm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251468

Reference Citation

The crystal structure and related material properties of YbGa2(SnIr)4 were obtained from the Materials Project database (MP-ID: mp-3251468, 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_YbGa2(SnIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76682890
_cell_length_b   6.76682900
_cell_length_c   6.78150822
_cell_angle_alpha   119.42909302
_cell_angle_beta   119.42908798
_cell_angle_gamma   90.86955503
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbGa2(SnIr)4
_chemical_formula_sum   'Yb1 Ga2 Sn4 Ir4'
_cell_volume   221.67233675
_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  0.02134474  0.02134474  1.00000000  1.0
  Ga  Ga1  1  0.46658407  0.11810607  1.00000000  1.0
  Ga  Ga2  1  0.11810607  0.46658407  1.00000000  1.0
  Sn  Sn3  1  0.87632578  0.87632578  0.33328787  1.0
  Sn  Sn4  1  0.49400881  0.99400881  0.50000000  1.0
  Sn  Sn5  1  0.99400881  0.49400881  0.50000000  1.0
  Sn  Sn6  1  0.54303790  0.54303790  0.66671213  1.0
  Ir  Ir7  1  0.76314515  0.39471365  1.00000000  1.0
  Ir  Ir8  1  0.39471365  0.76314515  1.00000000  1.0
  Ir  Ir9  1  0.57551988  0.57551988  0.32231173  1.0
  Ir  Ir10  1  0.25320715  0.25320715  0.67768827  1.0

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