Basic Information
Formula
LaAsPd
MP-ID
mp-11212
Elements
3
Sites
6
Density
7.8969
g/cm³
Volume
134.68
ų
Cell a
4.4038
Å
Cell b
4.4038
Å
Cell c
8.0189
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.17 | 4.0094 | 2.1 | (0,0,0,2) |
| 23.32 | 3.8138 | 4.1 | (1,0,-1,0) |
| 25.87 | 3.4441 | 2.5 | (1,0,-1,1) |
| 32.40 | 2.7634 | 100.0 | (1,0,-1,2) |
| 40.99 | 2.2019 | 34.3 | (1,1,-2,0) |
| 40.99 | 2.2019 | 17.2 | (2,-1,-1,0) |
| 45.23 | 2.0047 | 12.9 | (0,0,0,4) |
| 47.09 | 1.9300 | 1.0 | (1,1,-2,2) |
| 51.50 | 1.7745 | 1.0 | (1,0,-1,4) |
| 53.19 | 1.7221 | 24.3 | (2,0,-2,2) |
| 62.67 | 1.4824 | 28.9 | (2,-1,-1,4) |
| 69.27 | 1.3565 | 7.2 | (1,2,-3,2) |
| 69.27 | 1.3565 | 14.5 | (3,-1,-2,2) |
| 74.66 | 1.2713 | 2.9 | (0,3,-3,0) |
| 74.66 | 1.2713 | 5.7 | (3,0,-3,0) |
| 75.36 | 1.2613 | 2.8 | (0,1,-1,6) |
| 75.36 | 1.2613 | 5.7 | (1,0,-1,6) |
| 88.89 | 1.1010 | 3.8 | (2,2,-4,0) |
| 88.89 | 1.1010 | 1.9 | (4,-2,-2,0) |
| 89.56 | 1.0945 | 1.9 | (0,2,-2,6) |
| 89.56 | 1.0945 | 3.8 | (2,0,-2,6) |
Energy Properties
Formation Energy/atom
-1.40670
eV/atom
Energy/atom
-23.87762
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.8776
eV/atom
Volume/atom
22.45
ų
c/a Ratio
1.8209
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.4487
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.647%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5139
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.896
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11212
Reference Citation
The crystal structure and related material properties of LaAsPd were obtained from the Materials Project database (MP-ID: mp-11212, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LaAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40384106
_cell_length_b 4.40384176
_cell_length_c 8.01887544
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999475
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAsPd
_chemical_formula_sum 'La2 As2 Pd2'
_cell_volume 134.68135091
_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 -0.00000000 0.50000000 1.0
La La1 1 0.00000000 -0.00000000 0.00000000 1.0
As As2 1 0.66666700 0.33333300 0.25000000 1.0
As As3 1 0.33333300 0.66666700 0.75000000 1.0
Pd Pd4 1 0.33333300 0.66666700 0.25000000 1.0
Pd Pd5 1 0.66666700 0.33333300 0.75000000 1.0
