Lu2GeSe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201237 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Lu2GeSe

MP-ID

mp-3201237

Elements

Sites

Density

9.0363

g/cm³

Volume

184.33

Å³

Cell a

6.9963

Cell b

6.9963

Cell c

6.9963

α Angle

132.19

β Angle

132.19

γ Angle

69.93

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

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
27.14	3.2857	41.3	(1,1,-2)
31.20	2.8668	50.4	(2,2,-2)
31.56	2.8350	100.0	(1,-1,1)
44.97	2.0158	73.8	(3,1,-3)
45.23	2.0046	18.5	(0,0,2)
45.23	2.0046	18.5	(2,-2,0)
53.08	1.7252	6.1	(3,3,-4)
53.55	1.7113	11.8	(2,0,-3)
53.55	1.7113	1.7	(1,-3,0)
55.97	1.6428	19.3	(2,2,-4)
55.97	1.6428	19.3	(4,0,-2)
65.07	1.4334	5.7	(4,4,-4)
65.89	1.4175	12.1	(2,-2,2)
72.25	1.3076	4.4	(4,2,-5)
72.64	1.3015	1.4	(4,-2,-1)
74.12	1.2792	7.9	(5,3,-5)
74.12	1.2792	7.9	(5,3,-3)
74.70	1.2707	12.3	(4,0,-4)
74.70	1.2707	4.1	(0,4,0)
74.90	1.2679	8.3	(1,-1,3)
74.90	1.2678	8.3	(3,-3,1)
82.78	1.1660	3.0	(4,4,-6)
82.78	1.1660	8.9	(4,4,-2)
83.34	1.1595	9.4	(3,1,-5)

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Energy Properties

Formation Energy/atom

-1.54243

eV/atom

Energy/atom

-27.62826

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.6283

eV/atom

Volume/atom

23.04

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

Lu · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.798%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5399

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (1)

aaahadon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201237

Reference Citation

The crystal structure and related material properties of Lu2GeSe were obtained from the Materials Project database (MP-ID: mp-3201237, 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_Lu2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99633384
_cell_length_b   6.99633371
_cell_length_c   6.99633440
_cell_angle_alpha   132.19136866
_cell_angle_beta   132.19136723
_cell_angle_gamma   69.92694605
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2GeSe
_chemical_formula_sum   'Lu4 Ge2 Se2'
_cell_volume   184.32792344
_cell_formula_units_Z   2
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
  Lu  Lu0  1  0.75707738  0.75707738  0.00000000  1.0
  Lu  Lu1  1  0.24292362  0.24292362  1.00000000  1.0
  Lu  Lu2  1  0.00708286  0.50708286  0.50000000  1.0
  Lu  Lu3  1  0.49291714  0.99291714  0.50000000  1.0
  Ge  Ge4  1  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge5  1  0.25000000  0.75000000  0.50000000  1.0
  Se  Se6  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se7  1  0.75000000  0.25000000  0.50000000  1.0

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