Nd3Lu2ThGa4

High-Entropy Materials HEA

MP-ID: mp-3253107 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd3Lu2ThGa4

MP-ID

mp-3253107

Elements

Sites

Density

8.1340

g/cm³

Volume

264.08

Å³

Cell a

7.6954

Cell b

7.6954

Cell c

4.4594

α Angle

90.00

β Angle

90.00

γ Angle

90.09

Space Group

Amm2

Point Group

mm2

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
11.50	7.6954	4.7	(1,0,0)
16.30	5.4371	3.3	(1,1,0)
23.05	3.8584	2.1	(1,0,1)
25.82	3.4503	20.3	(1,-1,1)
25.84	3.4480	10.1	(1,1,1)
25.87	3.4438	9.5	(2,-1,0)
25.91	3.4393	11.6	(2,1,0)
30.69	2.9132	100.0	(2,0,1)
32.86	2.7256	64.0	(2,-1,1)
32.89	2.7234	71.9	(2,1,1)
32.89	2.7230	14.4	(2,-2,0)
32.95	2.7185	10.0	(2,2,0)
36.92	2.4347	33.9	(3,-1,0)
36.96	2.4323	32.2	(3,1,0)
38.80	2.3212	1.9	(2,2,1)
40.46	2.2297	35.4	(0,0,2)
42.29	2.1370	2.7	(3,-1,1)
42.31	2.1359	2.6	(3,-2,0)
42.33	2.1353	3.3	(3,1,1)
42.38	2.1327	4.7	(3,2,0)
47.18	1.9264	2.4	(3,-2,1)
48.65	1.8716	3.6	(2,-1,2)
48.67	1.8709	4.4	(2,1,2)
48.77	1.8671	8.7	(4,-1,0)

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Energy Properties

Formation Energy/atom

-0.60856

eV/atom

Energy/atom

-28.97457

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.9746

eV/atom

Volume/atom

26.41

Å³

c/a Ratio

0.5795

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

Ga · 0.400

Element Family

PostTransition-Noble

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

0.9982

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.982%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2990

smaller = more stable mixing

VEC

2.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.798

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdchn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253107

Reference Citation

The crystal structure and related material properties of Nd3Lu2ThGa4 were obtained from the Materials Project database (MP-ID: mp-3253107, 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_Nd3Lu2ThGa4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69544004
_cell_length_b   7.69544004
_cell_length_c   4.45937353
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.09369199
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Lu2ThGa4
_chemical_formula_sum   'Nd3 Lu2 Th1 Ga4'
_cell_volume   264.08284362
_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
  Nd  Nd0  1  0.67515540  0.17515540  0.50000000  1.0
  Nd  Nd1  1  0.17517289  0.32555108  0.50000000  1.0
  Nd  Nd2  1  0.82555108  0.67517289  0.50000000  1.0
  Lu  Lu3  1  0.99852045  0.00091375  0.00000000  1.0
  Lu  Lu4  1  0.50091375  0.49852045  0.00000000  1.0
  Th  Th5  1  0.32584002  0.82584002  0.50000000  1.0
  Ga  Ga6  1  0.88098791  0.38098791  0.00000000  1.0
  Ga  Ga7  1  0.37854606  0.11779976  0.00000000  1.0
  Ga  Ga8  1  0.61779976  0.87854606  0.00000000  1.0
  Ga  Ga9  1  0.12151269  0.62151269  0.00000000  1.0

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