La2Ga12Pd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-638226 · Space group: P4/nbm (#125)

Materials Project API

Basic Information

Formula

La2Ga12Pd

MP-ID

mp-638226

Elements

Sites

Density

6.8905

g/cm³

Volume

588.45

Å³

Cell a

6.1498

Cell b

6.1498

Cell c

15.5593

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nbm

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
5.68	15.5593	26.5	(0,0,1)
20.42	4.3486	5.9	(1,1,0)
21.21	4.1881	8.3	(1,1,1)
26.75	3.3323	2.3	(1,1,3)
28.69	3.1119	2.2	(0,0,5)
29.04	3.0749	3.9	(2,0,0)
30.84	2.8992	69.0	(1,1,4)
31.28	2.8596	100.0	(2,0,2)
33.08	2.7083	2.9	(2,1,1)
33.89	2.6450	4.8	(2,0,3)
34.59	2.5932	11.3	(0,0,6)
34.59	2.5930	8.3	(2,1,2)
35.47	2.5306	2.0	(1,1,5)
37.00	2.4298	10.3	(2,1,3)
37.28	2.4122	43.9	(2,0,4)
40.16	2.2457	7.7	(2,1,4)
40.50	2.2273	29.4	(1,1,6)
41.28	2.1872	14.4	(2,0,5)
41.53	2.1743	85.4	(2,2,0)
41.96	2.1534	4.5	(2,2,1)
43.94	2.0608	3.4	(2,1,5)
45.77	1.9824	36.9	(2,0,6)
45.85	1.9792	3.8	(1,1,7)
47.09	1.9297	7.5	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.50981

eV/atom

Energy/atom

-15.16070

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.1607

eV/atom

Volume/atom

19.61

Å³

c/a Ratio

2.5301

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 · 0.800

Element Family

PostTransition-Noble

Solute Fraction

0.200

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6277

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.2187

J/mol·K

Ω Parameter

0.1513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.217%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2695

smaller = more stable mixing

VEC

3.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.046

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5714

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.682

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.800

Related Tasks

Related computation task IDs (3)

aaacbawm aaadvekn aaagacch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-638226

Reference Citation

The crystal structure and related material properties of La2Ga12Pd were obtained from the Materials Project database (MP-ID: mp-638226, 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_La2Ga12Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14977740
_cell_length_b   6.14977740
_cell_length_c   15.55928847
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Ga12Pd
_chemical_formula_sum   'La4 Ga24 Pd2'
_cell_volume   588.44858791
_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
  La  La0  1  0.00000000  0.50000000  0.75490783  1.0
  La  La1  1  0.00000000  0.50000000  0.24509217  1.0
  La  La2  1  0.50000000  0.00000000  0.75490783  1.0
  La  La3  1  0.50000000  0.00000000  0.24509217  1.0
  Ga  Ga4  1  0.24988930  0.25011070  0.91311838  1.0
  Ga  Ga5  1  0.75011070  0.74988930  0.91311838  1.0
  Ga  Ga6  1  0.30323949  0.80323949  0.42561377  1.0
  Ga  Ga7  1  0.19676051  0.69676051  0.57438623  1.0
  Ga  Ga8  1  0.25011070  0.75011070  0.91311838  1.0
  Ga  Ga9  1  0.80323949  0.69676051  0.42561377  1.0
  Ga  Ga10  1  0.00000000  0.00000000  0.66084220  1.0
  Ga  Ga11  1  0.69676051  0.19676051  0.42561377  1.0
  Ga  Ga12  1  0.30323949  0.19676051  0.57438623  1.0
  Ga  Ga13  1  0.00000000  0.00000000  0.81914187  1.0
  Ga  Ga14  1  0.50000000  0.50000000  0.33915780  1.0
  Ga  Ga15  1  0.80323949  0.30323949  0.57438623  1.0
  Ga  Ga16  1  0.69676051  0.80323949  0.57438623  1.0
  Ga  Ga17  1  0.00000000  0.00000000  0.18085813  1.0
  Ga  Ga18  1  0.74988930  0.75011070  0.08688162  1.0
  Ga  Ga19  1  0.50000000  0.50000000  0.66084220  1.0
  Ga  Ga20  1  0.74988930  0.24988930  0.91311838  1.0
  Ga  Ga21  1  0.25011070  0.24988930  0.08688162  1.0
  Ga  Ga22  1  0.24988930  0.74988930  0.08688162  1.0
  Ga  Ga23  1  0.50000000  0.50000000  0.18085813  1.0
  Ga  Ga24  1  0.19676051  0.30323949  0.42561377  1.0
  Ga  Ga25  1  0.50000000  0.50000000  0.81914187  1.0
  Ga  Ga26  1  0.75011070  0.25011070  0.08688162  1.0
  Ga  Ga27  1  0.00000000  0.00000000  0.33915780  1.0
  Pd  Pd28  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd29  1  0.50000000  0.00000000  0.00000000  1.0

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