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AsPd2

Traditional Materials TRA

MP-ID: mp-1080831 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula
AsPd2
MP-ID
mp-1080831
Elements
2
Sites
9
Density
10.1641
g/cm³
Volume
141.04
ų
Cell a
3.6719
Å
Cell b
6.6597
Å
Cell c
6.6597
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 24)
2θd (Å)Ihkl
15.36 5.7675 1.3 (0,0,0,1)
15.36 5.7675 1.3 (0,1,-1,0)
15.36 5.7675 1.3 (0,1,-1,-1)
24.24 3.6719 3.7 (1,0,-1,0)
36.42 2.4667 100.0 (1,1,-2,1)
36.42 2.4667 100.0 (1,1,-2,-2)
36.42 2.4666 100.0 (1,2,-3,-1)
39.74 2.2680 57.3 (1,0,-1,2)
39.74 2.2679 57.3 (1,2,-3,0)
39.74 2.2679 57.3 (1,2,-3,-2)
41.42 2.1799 17.2 (0,1,-1,2)
41.42 2.1799 17.2 (0,1,-1,-3)
41.42 2.1799 17.2 (0,2,-2,1)
41.42 2.1799 17.2 (0,2,-2,-3)
41.42 2.1799 17.2 (0,3,-3,-1)
41.42 2.1799 17.2 (0,3,-3,-2)
47.28 1.9225 36.3 (0,0,0,3)
47.28 1.9225 36.3 (0,3,-3,0)
47.28 1.9225 36.3 (0,3,-3,-3)
48.57 1.8745 10.1 (1,1,-2,2)
48.57 1.8745 10.1 (1,1,-2,-3)
48.57 1.8745 10.1 (1,2,-3,1)
48.57 1.8745 10.1 (1,2,-3,-3)
48.57 1.8745 10.1 (1,3,-4,-1)
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Energy Properties

Formation Energy/atom
-0.35936
eV/atom
Energy/atom
-20.56884
eV/atom
Energy above Hull
0.0118
eV/atom
Uncorrected Energy
-20.5688
eV/atom
Volume/atom
15.67
ų
c/a Ratio
1.8137

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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.615
Family
Binary Alloy
Matrix Element
Pd · 0.667

Related Tasks

Related computation task IDs (5)
aaadmlhh aaadsqzc aaaemrrx aaaeumdx aaafbylz

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1080831
Reference Citation

The crystal structure and related material properties of AsPd2 were obtained from the Materials Project database (MP-ID: mp-1080831, 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
Raw CIF Data 
# generated using pymatgen
data_AsPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67192462
_cell_length_b   6.65965350
_cell_length_c   6.65973867
_cell_angle_alpha   119.99936173
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPd2
_chemical_formula_sum   'As3 Pd6'
_cell_volume   141.03795513
_cell_formula_units_Z   3
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
  As  As0  1  -0.00000000  0.33333784  0.66672098  1.0
  As  As1  1  -0.00000000  0.66661686  0.33327902  1.0
  As  As2  1  0.50000000  -0.00001005  -0.00000000  1.0
  Pd  Pd3  1  -0.00000000  0.26510320  0.00000000  1.0
  Pd  Pd4  1  -0.00000000  0.73489037  0.73490911  1.0
  Pd  Pd5  1  0.00000000  0.99998026  0.26508989  1.0
  Pd  Pd6  1  0.50000000  0.60707298  -0.00000000  1.0
  Pd  Pd7  1  0.50000000  0.39293958  0.39296663  1.0
  Pd  Pd8  1  0.50000000  0.99997195  0.60703337  1.0
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