La3GeSe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251454 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

La3GeSe2

MP-ID

mp-3251454

Elements

Sites

Density

6.0848

g/cm³

Volume

176.64

Å³

Cell a

7.5641

Cell b

7.5641

Cell c

7.5641

α Angle

146.34

β Angle

132.00

γ Angle

59.90

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
24.95	3.5684	10.5	(1,-1,0)
25.00	3.5625	10.3	(2,1,-1)
28.86	3.0934	100.0	(2,1,-2)
29.02	3.0765	49.5	(1,-1,1)
41.22	2.1902	19.0	(1,-1,-1)
41.33	2.1846	18.5	(3,3,-3)
41.39	2.1814	74.9	(3,0,-1)
48.81	1.8658	3.5	(3,0,-2)
48.88	1.8632	2.4	(2,4,-3)
49.07	1.8566	1.7	(3,0,0)
51.20	1.7842	20.2	(2,-2,0)
51.29	1.7812	19.7	(4,2,-2)
59.79	1.5467	12.3	(4,2,-4)
60.15	1.5383	6.2	(2,-2,2)
66.02	1.4151	1.3	(5,1,-2)
67.65	1.3848	8.6	(3,0,-3)
67.81	1.3820	8.2	(5,4,-5)
67.82	1.3819	4.2	(5,1,-3)
67.82	1.3819	12.6	(1,5,-3)
68.07	1.3774	8.4	(4,-1,0)
68.07	1.3774	8.4	(3,0,1)
75.25	1.2628	6.3	(4,-1,-2)
75.25	1.2628	6.3	(2,1,-4)
75.40	1.2607	3.0	(6,3,-4)

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Energy Properties

Formation Energy/atom

-1.92955

eV/atom

Energy/atom

-23.88445

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8845

eV/atom

Volume/atom

29.44

Å³

c/a Ratio

1.0000

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

La · 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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.6075

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.560%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6600

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.331

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

La-rich Multi-Component

Matrix Element

La · 0.500

Related Tasks

Related computation task IDs (1)

aaahczvy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251454

Reference Citation

The crystal structure and related material properties of La3GeSe2 were obtained from the Materials Project database (MP-ID: mp-3251454, 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_La3GeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56410103
_cell_length_b   7.56410083
_cell_length_c   7.56410079
_cell_angle_alpha   146.33853250
_cell_angle_beta   132.00110467
_cell_angle_gamma   59.90256636
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3GeSe2
_chemical_formula_sum   'La3 Ge1 Se2'
_cell_volume   176.64278890
_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
  La  La0  1  0.33916553  0.33916553  0.00000000  1.0
  La  La1  1  0.00000000  0.00000000  0.00000000  1.0
  La  La2  1  0.66083447  0.66083447  1.00000000  1.0
  Ge  Ge3  1  0.50000000  0.00000000  0.50000000  1.0
  Se  Se4  1  0.16704229  0.66704229  0.50000000  1.0
  Se  Se5  1  0.83295771  0.33295771  0.50000000  1.0

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