Y3GeSe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200888 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Y3GeSe2

MP-ID

mp-3200888

Elements

Sites

Density

5.5940

g/cm³

Volume

147.61

Å³

Cell a

7.1350

Cell b

7.1350

Cell c

7.1350

α Angle

146.46

β Angle

132.09

γ Angle

59.75

Space Group

Immm

Point Group

mmm

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 23)

2θ	d (Å)	I	hkl
30.68	2.9141	100.0	(1,2,-1)
30.86	2.8972	49.7	(1,-1,1)
43.90	2.0622	17.7	(3,3,-3)
43.98	2.0589	18.3	(1,-1,-1)
44.08	2.0546	18.0	(0,3,-2)
44.08	2.0546	54.1	(2,1,0)
54.63	1.6801	18.3	(2,4,-4)
54.69	1.6783	19.0	(2,-2,0)
63.89	1.4570	5.6	(2,4,-2)
63.89	1.4570	5.6	(4,2,-4)
64.31	1.4486	5.7	(2,-2,2)
72.48	1.3041	3.7	(4,5,-4)
72.48	1.3041	3.7	(5,4,-5)
72.59	1.3024	7.9	(0,3,0)
72.63	1.3017	3.8	(1,5,-3)
72.63	1.3017	11.5	(3,3,-1)
72.93	1.2972	3.9	(1,-4,3)
72.93	1.2972	11.7	(0,3,-4)
80.83	1.1892	10.9	(3,6,-5)
80.93	1.1879	11.8	(1,-4,1)
81.14	1.1854	2.8	(1,5,-5)
81.14	1.1854	2.8	(5,1,-1)
81.19	1.1847	5.9	(3,-3,1)

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Energy Properties

Formation Energy/atom

-1.81984

eV/atom

Energy/atom

-19.05916

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0592

eV/atom

Volume/atom

24.60

Å³

c/a Ratio

1.0000

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

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

0.7668

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.791%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6025

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)

aaahadbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200888

Reference Citation

The crystal structure and related material properties of Y3GeSe2 were obtained from the Materials Project database (MP-ID: mp-3200888, 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_Y3GeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13498980
_cell_length_b   7.13499049
_cell_length_c   7.13499012
_cell_angle_alpha   146.45656237
_cell_angle_beta   132.08583266
_cell_angle_gamma   59.75422474
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3GeSe2
_chemical_formula_sum   'Y3 Ge1 Se2'
_cell_volume   147.61282924
_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  0.84175289  0.34175289  0.50000000  1.0
  Y  Y1  1  0.50000000  0.00000000  0.50000000  1.0
  Y  Y2  1  0.15824711  0.65824711  0.50000000  1.0
  Ge  Ge3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.66878993  0.66878993  1.00000000  1.0
  Se  Se5  1  0.33121007  0.33121007  0.00000000  1.0

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