Yb3GaSiPt2

高熵材料 HEA

MP-ID: mp-3293511 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

Yb3GaSiPt2

MP-ID

mp-3293511

Elements

Sites

Density

11.4932

g/cm³

Volume

582.02

Å³

Cell a

5.5552

Cell b

7.9116

Cell c

13.2428

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

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
13.37	6.6214	12.3	(0,0,2)
15.95	5.5552	20.8	(1,0,0)
19.53	4.5464	2.2	(1,1,0)
20.66	4.3000	3.0	(1,1,1)
22.48	3.9558	9.7	(0,2,0)
23.47	3.7903	2.4	(0,2,1)
23.74	3.7479	18.9	(1,1,2)
26.24	3.3959	21.4	(0,2,2)
26.93	3.3107	14.2	(0,0,4)
28.18	3.1670	1.5	(1,1,3)
28.51	3.1309	17.1	(1,2,1)
30.34	2.9460	9.3	(0,2,3)
30.86	2.8974	9.0	(1,2,2)
31.46	2.8440	2.9	(1,0,4)
32.23	2.7776	4.9	(2,0,0)
33.48	2.6763	54.3	(1,1,4)
34.21	2.6208	26.5	(2,1,0)
34.46	2.6026	36.0	(1,2,3)
34.90	2.5709	40.9	(2,1,1)
35.35	2.5389	53.1	(0,2,4)
36.89	2.4368	1.9	(2,1,2)
37.76	2.3824	60.3	(1,3,0)
38.39	2.3447	10.8	(1,3,1)
39.01	2.3091	22.1	(1,2,4)

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Energy Properties

Formation Energy/atom

-1.14427

eV/atom

Energy/atom

-34.39857

eV/atom

Energy above Hull

0.0596

eV/atom

Uncorrected Energy

-34.3986

eV/atom

Volume/atom

20.79

Å³

c/a Ratio

2.3839

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0321

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

1.9311

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.682%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5056

smaller = more stable mixing

VEC

9.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.354

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkbn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293511

Reference Citation

The crystal structure and related material properties of Yb3GaSiPt2 were obtained from the Materials Project database (MP-ID: mp-3293511, 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_Yb3GaSiPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55516399
_cell_length_b   7.91157908
_cell_length_c   13.24284192
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3GaSiPt2
_chemical_formula_sum   'Yb12 Ga4 Si4 Pt8'
_cell_volume   582.02448124
_cell_formula_units_Z   4
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  0.14844519  0.60699521  0.10033581  1.0
  Yb  Yb1  1  0.14844519  0.89300479  0.89966419  1.0
  Yb  Yb2  1  0.85155481  0.10699521  0.39966419  1.0
  Yb  Yb3  1  0.85155481  0.39300479  0.60033581  1.0
  Yb  Yb4  1  0.85155481  0.39300479  0.89966419  1.0
  Yb  Yb5  1  0.85155481  0.10699521  0.10033581  1.0
  Yb  Yb6  1  0.14844519  0.89300479  0.60033581  1.0
  Yb  Yb7  1  0.14844519  0.60699521  0.39966419  1.0
  Yb  Yb8  1  0.35297544  0.25260724  0.25000000  1.0
  Yb  Yb9  1  0.35297544  0.24739276  0.75000000  1.0
  Yb  Yb10  1  0.64702456  0.75260724  0.25000000  1.0
  Yb  Yb11  1  0.64702456  0.74739276  0.75000000  1.0
  Ga  Ga12  1  0.35726529  0.25000000  0.00000000  1.0
  Ga  Ga13  1  0.64273471  0.75000000  0.50000000  1.0
  Ga  Ga14  1  0.64273471  0.75000000  0.00000000  1.0
  Ga  Ga15  1  0.35726529  0.25000000  0.50000000  1.0
  Si  Si16  1  0.84799307  0.40209174  0.25000000  1.0
  Si  Si17  1  0.84799307  0.09790826  0.75000000  1.0
  Si  Si18  1  0.15200693  0.90209174  0.25000000  1.0
  Si  Si19  1  0.15200693  0.59790826  0.75000000  1.0
  Pt  Pt20  1  0.63278294  0.46453224  0.09496675  1.0
  Pt  Pt21  1  0.63278294  0.03546776  0.90503325  1.0
  Pt  Pt22  1  0.36721706  0.96453224  0.40503325  1.0
  Pt  Pt23  1  0.36721706  0.53546776  0.59496675  1.0
  Pt  Pt24  1  0.36721706  0.53546776  0.90503325  1.0
  Pt  Pt25  1  0.36721706  0.96453224  0.09496675  1.0
  Pt  Pt26  1  0.63278294  0.03546776  0.59496675  1.0
  Pt  Pt27  1  0.63278294  0.46453224  0.40503325  1.0

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