Tb3Y(GaPt3)6

High-Entropy Materials HEA

MP-ID: mp-3294922 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb3Y(GaPt3)6

MP-ID

mp-3294922

Elements

Sites

Density

15.9105

g/cm³

Volume

469.19

Å³

Cell a

7.7072

Cell b

7.7040

Cell c

10.1264

α Angle

67.88

β Angle

67.87

γ Angle

60.07

Space Group

Point Group

Crystal System

Triclinic

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
9.70	9.1180	1.2	(0,0,1)
13.64	6.4919	6.7	(1,0,0)
13.64	6.4898	10.0	(0,1,0)
14.75	6.0066	8.7	(1,1,0)
14.77	5.9968	4.0	(1,0,1)
14.78	5.9940	1.3	(0,1,1)
18.55	4.7834	2.5	(1,0,-1)
18.62	4.7642	6.0	(1,1,2)
21.01	4.2279	2.7	(1,0,2)
21.02	4.2265	4.1	(0,1,2)
23.06	3.8569	5.9	(1,-1,0)
23.08	3.8536	7.2	(2,1,1)
23.09	3.8520	7.4	(1,2,1)
25.05	3.5545	3.1	(2,1,0)
25.06	3.5535	3.2	(1,2,0)
25.07	3.5524	2.4	(1,-1,1)
25.07	3.5519	2.4	(1,-1,-1)
25.12	3.5447	2.7	(2,1,2)
25.13	3.5431	2.7	(1,2,2)
26.40	3.3762	2.2	(0,1,-2)
26.40	3.3760	1.4	(1,0,-2)
26.90	3.3142	8.5	(2,0,1)
26.91	3.3127	6.7	(0,2,1)
27.48	3.2459	2.3	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.95407

eV/atom

Energy/atom

-40.57651

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.5765

eV/atom

Volume/atom

16.76

Å³

c/a Ratio

1.3139

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.6709

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.414%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4080

smaller = more stable mixing

VEC

8.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.472

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmdu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294922

Reference Citation

The crystal structure and related material properties of Tb3Y(GaPt3)6 were obtained from the Materials Project database (MP-ID: mp-3294922, 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_Tb3Y(GaPt3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.70722249
_cell_length_b   7.70397173
_cell_length_c   10.12641433
_cell_angle_alpha   67.88281726
_cell_angle_beta   67.86848406
_cell_angle_gamma   60.06982996
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Y(GaPt3)6
_chemical_formula_sum   'Tb3 Y1 Ga6 Pt18'
_cell_volume   469.18732740
_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
  Tb  Tb0  1  0.41454226  0.24592536  0.25025243  1.0
  Tb  Tb1  1  0.58545948  0.75409842  0.74976649  1.0
  Tb  Tb2  1  0.75397648  0.58539743  0.24977621  1.0
  Y  Y3  1  0.24614660  0.41453363  0.75020713  1.0
  Ga  Ga4  1  0.50010048  0.99991936  0.99996686  1.0
  Ga  Ga5  1  0.99997374  0.50002576  0.50002455  1.0
  Ga  Ga6  1  0.63888695  0.18128548  0.49961373  1.0
  Ga  Ga7  1  0.36097298  0.81877882  0.50050553  1.0
  Ga  Ga8  1  0.81871012  0.36082882  0.00061640  1.0
  Ga  Ga9  1  0.18139080  0.63909469  0.99928382  1.0
  Pt  Pt10  1  0.29402396  0.91823544  0.25308067  1.0
  Pt  Pt11  1  0.70611448  0.08169369  0.74689615  1.0
  Pt  Pt12  1  0.08177086  0.70592152  0.24683554  1.0
  Pt  Pt13  1  0.91813328  0.29412615  0.75314105  1.0
  Pt  Pt14  1  0.46963789  0.64586932  0.07758237  1.0
  Pt  Pt15  1  0.53033707  0.35398014  0.92242934  1.0
  Pt  Pt16  1  0.35394792  0.53029998  0.42261438  1.0
  Pt  Pt17  1  0.64590339  0.46966194  0.57756519  1.0
  Pt  Pt18  1  0.86493687  0.13502010  0.25014422  1.0
  Pt  Pt19  1  0.13501863  0.86498472  0.74990001  1.0
  Pt  Pt20  1  0.80855243  0.97787068  0.07406927  1.0
  Pt  Pt21  1  0.19131744  0.02214548  0.92600373  1.0
  Pt  Pt22  1  0.02212308  0.19150517  0.42593720  1.0
  Pt  Pt23  1  0.97799654  0.80870754  0.57384162  1.0
  Pt  Pt24  1  0.69780068  0.85932295  0.42465576  1.0
  Pt  Pt25  1  0.30202863  0.14083607  0.57545115  1.0
  Pt  Pt26  1  0.14071833  0.30219746  0.07517756  1.0
  Pt  Pt27  1  0.85947566  0.69773389  0.92466265  1.0

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