TmLu2GeSe2

High-Entropy Materials HEA

MP-ID: mp-3247840 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

TmLu2GeSe2

MP-ID

mp-3247840

Elements

Sites

Density

9.0590

g/cm³

Volume

137.37

Å³

Cell a

6.9640

Cell b

6.9640

Cell c

6.9640

α Angle

146.41

β Angle

132.10

γ Angle

59.77

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 24)

2θ	d (Å)	I	hkl
27.20	3.2791	19.3	(1,2,-2)
27.20	3.2785	20.1	(1,-1,0)
31.43	2.8460	100.0	(2,1,-2)
31.65	2.8267	50.0	(1,-1,1)
40.62	2.2209	1.0	(3,1,-2)
45.04	2.0127	17.5	(3,3,-3)
45.06	2.0121	18.9	(1,-1,-1)
45.21	2.0056	18.3	(0,3,-2)
45.21	2.0056	36.7	(1,2,-3)
45.21	2.0056	18.3	(2,1,0)
53.42	1.7153	2.8	(2,4,-3)
53.42	1.7153	1.4	(4,2,-3)
53.42	1.7153	1.4	(3,3,-2)
53.43	1.7150	3.2	(0,3,-1)
53.43	1.7150	3.2	(2,1,-3)
53.71	1.7067	1.6	(0,3,-3)
53.71	1.7067	1.6	(3,0,0)
53.71	1.7066	1.6	(2,-2,1)
53.71	1.7066	1.6	(1,-1,2)
56.09	1.6396	9.2	(2,4,-4)
56.09	1.6396	9.2	(4,2,-2)
56.11	1.6392	9.9	(2,-2,0)
56.11	1.6392	9.9	(0,0,2)
65.61	1.4230	5.7	(4,2,-4)

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Energy Properties

Formation Energy/atom

-1.71872

eV/atom

Energy/atom

-27.34803

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3480

eV/atom

Volume/atom

22.90

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 · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.451%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5819

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcumy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247840

Reference Citation

The crystal structure and related material properties of TmLu2GeSe2 were obtained from the Materials Project database (MP-ID: mp-3247840, 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_TmLu2GeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96402110
_cell_length_b   6.96402246
_cell_length_c   6.96402220
_cell_angle_alpha   146.41189777
_cell_angle_beta   132.10479097
_cell_angle_gamma   59.76653476
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmLu2GeSe2
_chemical_formula_sum   'Tm1 Lu2 Ge1 Se2'
_cell_volume   137.37164214
_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
  Tm  Tm0  1  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu1  1  0.34352822  0.34352822  0.00000000  1.0
  Lu  Lu2  1  0.65647178  0.65647178  1.00000000  1.0
  Ge  Ge3  1  0.50000000  0.00000000  0.50000000  1.0
  Se  Se4  1  0.17074100  0.67074100  0.50000000  1.0
  Se  Se5  1  0.82925900  0.32925900  0.50000000  1.0

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