Y3GeTe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201168 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Y3GeTe2

MP-ID

mp-3201168

Elements

Sites

Density

5.8158

g/cm³

Volume

169.76

Å³

Cell a

4.2775

Cell b

4.2775

Cell c

10.7132

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
25.44	3.5011	3.9	(1,0,-1,1)
29.31	3.0468	100.0	(1,0,-1,2)
34.90	2.5710	4.5	(1,0,-1,3)
41.61	2.1704	33.7	(1,0,-1,4)
42.18	2.1426	1.8	(0,0,0,5)
42.26	2.1388	37.0	(2,-1,-1,0)
49.12	1.8547	1.2	(1,0,-1,5)
51.16	1.7855	5.1	(0,0,0,6)
52.26	1.7505	12.9	(2,0,-2,2)
52.26	1.7505	6.4	(2,-2,0,2)
60.80	1.5234	3.6	(2,0,-2,4)
60.80	1.5234	7.2	(2,-2,0,4)
61.23	1.5137	1.2	(1,1,-2,5)
61.23	1.5137	2.3	(2,-1,-1,5)
66.05	1.4145	3.0	(1,0,-1,7)
68.45	1.3707	12.4	(2,-1,-1,6)
69.37	1.3546	2.7	(2,1,-3,2)
69.37	1.3546	13.5	(3,-1,-2,2)
75.49	1.2594	3.7	(1,0,-1,8)
76.82	1.2408	7.1	(3,-1,-2,4)
76.82	1.2408	3.6	(2,-3,1,4)
77.26	1.2348	2.0	(3,0,-3,0)
77.26	1.2348	4.0	(3,-3,0,0)
81.60	1.1798	1.1	(2,0,-2,7)

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Energy Properties

Formation Energy/atom

-1.46757

eV/atom

Energy/atom

-22.40878

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4088

eV/atom

Volume/atom

28.29

Å³

c/a Ratio

2.5045

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.8130

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.634%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4261

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.884

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Y-rich Multi-Component

Matrix Element

Y · 0.500

Related Tasks

Related computation task IDs (1)

aaahadlw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201168

Reference Citation

The crystal structure and related material properties of Y3GeTe2 were obtained from the Materials Project database (MP-ID: mp-3201168, 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_Y3GeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27754003
_cell_length_b   4.27753978
_cell_length_c   10.71316789
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999430
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3GeTe2
_chemical_formula_sum   'Y3 Ge1 Te2'
_cell_volume   169.76052398
_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
  Y  Y0  1  0.33333300  0.66666700  0.13986105  1.0
  Y  Y1  1  0.66666700  0.33333300  0.86013895  1.0
  Y  Y2  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge3  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te4  1  0.33333300  0.66666700  0.67151485  1.0
  Te  Te5  1  0.66666700  0.33333300  0.32848515  1.0

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