La3Yb(Pr4Ga3)4

High-Entropy Materials HEA

MP-ID: mp-3296914 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

La3Yb(Pr4Ga3)4

MP-ID

mp-3296914

Elements

Sites

Density

6.6151

g/cm³

Volume

924.00

Å³

Cell a

7.9265

Cell b

7.9265

Cell c

14.7066

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
12.04	7.3533	1.7	(0,0,2)
22.43	3.9632	1.9	(2,0,0)
24.21	3.6767	2.8	(0,0,4)
25.53	3.4888	9.5	(2,0,2)
25.85	3.4461	16.1	(2,1,1)
26.73	3.3353	3.9	(1,0,4)
27.94	3.1932	6.4	(2,1,2)
29.05	3.0743	10.1	(1,1,4)
31.14	2.8725	100.0	(2,1,3)
31.93	2.8024	15.9	(2,2,0)
33.24	2.6954	40.2	(2,0,4)
35.17	2.5519	1.5	(2,1,4)
35.82	2.5066	43.2	(3,1,0)
36.36	2.4709	2.0	(3,1,1)
36.66	2.4511	10.3	(0,0,6)
38.44	2.3417	3.1	(1,0,6)
39.82	2.2636	4.8	(2,1,5)
40.15	2.2458	3.7	(1,1,6)
41.53	2.1743	5.1	(3,2,1)
43.41	2.0846	4.7	(2,0,6)
44.96	2.0161	1.6	(2,1,6)
47.67	1.9078	1.6	(3,1,5)
47.71	1.9062	11.5	(4,1,1)
48.23	1.8868	2.1	(3,2,4)

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Energy Properties

Formation Energy/atom

-0.53905

eV/atom

Energy/atom

-23.46219

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.4622

eV/atom

Volume/atom

28.87

Å³

c/a Ratio

1.8554

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0416

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 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

1.0446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6849

J/mol·K

Ω Parameter

2.1736

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.939%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3322

smaller = more stable mixing

VEC

3.344

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.451

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7535

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpck

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296914

Reference Citation

The crystal structure and related material properties of La3Yb(Pr4Ga3)4 were obtained from the Materials Project database (MP-ID: mp-3296914, 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_La3Yb(Pr4Ga3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92645741
_cell_length_b   7.92645741
_cell_length_c   14.70664243
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Yb(Pr4Ga3)4
_chemical_formula_sum   'La3 Yb1 Pr16 Ga12'
_cell_volume   923.99962314
_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  0.00000000  0.50000000  0.71763218  1.0
  La  La1  1  0.00000000  0.50000000  0.21259289  1.0
  La  La2  1  0.50000000  0.00000000  0.28882285  1.0
  Yb  Yb3  1  0.50000000  0.00000000  0.76538042  1.0
  Pr  Pr4  1  0.81781397  0.83956115  0.60396953  1.0
  Pr  Pr5  1  0.18688280  0.84053932  0.10407312  1.0
  Pr  Pr6  1  0.16045987  0.81350748  0.39716601  1.0
  Pr  Pr7  1  0.83954013  0.18649252  0.39716601  1.0
  Pr  Pr8  1  0.68649252  0.66045987  0.39716601  1.0
  Pr  Pr9  1  0.66043885  0.31781397  0.60396953  1.0
  Pr  Pr10  1  0.33956115  0.68218603  0.60396953  1.0
  Pr  Pr11  1  0.65946068  0.68688280  0.10407312  1.0
  Pr  Pr12  1  0.68307467  0.33181610  0.89627307  1.0
  Pr  Pr13  1  0.83181610  0.81692533  0.89627307  1.0
  Pr  Pr14  1  0.31350748  0.33954013  0.39716601  1.0
  Pr  Pr15  1  0.18218603  0.16043885  0.60396953  1.0
  Pr  Pr16  1  0.81311720  0.15946068  0.10407312  1.0
  Pr  Pr17  1  0.31692533  0.66818390  0.89627307  1.0
  Pr  Pr18  1  0.34053932  0.31311720  0.10407312  1.0
  Pr  Pr19  1  0.16818390  0.18307467  0.89627307  1.0
  Ga  Ga20  1  0.61637362  0.38363243  0.25054911  1.0
  Ga  Ga21  1  0.11727707  0.88479954  0.75233981  1.0
  Ga  Ga22  1  0.38479954  0.38272293  0.75233981  1.0
  Ga  Ga23  1  0.38362638  0.61636757  0.25054911  1.0
  Ga  Ga24  1  0.88363243  0.88362638  0.25054911  1.0
  Ga  Ga25  1  0.61520046  0.61727707  0.75233981  1.0
  Ga  Ga26  1  0.00000000  0.50000000  0.50411056  1.0
  Ga  Ga27  1  0.88272293  0.11520046  0.75233981  1.0
  Ga  Ga28  1  0.50000000  0.00000000  0.50095245  1.0
  Ga  Ga29  1  0.50000000  0.00000000  0.99173737  1.0
  Ga  Ga30  1  0.11636757  0.11637362  0.25054911  1.0
  Ga  Ga31  1  0.00000000  0.50000000  0.00129370  1.0

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