Basic Information
Formula
ErBPd3
MP-ID
mp-10061
Elements
3
Sites
5
Density
10.3528
g/cm³
Volume
79.77
ų
Cell a
4.3047
Å
Cell b
4.3047
Å
Cell c
4.3047
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.63 | 4.3047 | 2.7 | (1,0,0) |
| 29.34 | 3.0439 | 4.7 | (1,1,0) |
| 36.14 | 2.4853 | 100.0 | (1,1,1) |
| 41.98 | 2.1524 | 52.4 | (2,0,0) |
| 47.21 | 1.9251 | 1.6 | (2,1,0) |
| 52.04 | 1.7574 | 1.9 | (2,1,1) |
| 60.87 | 1.5220 | 34.4 | (2,2,0) |
| 72.88 | 1.2979 | 38.0 | (3,1,1) |
| 76.69 | 1.2427 | 11.6 | (2,2,2) |
| 84.15 | 1.1505 | 1.1 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.69957
eV/atom
Energy/atom
-22.73020
eV/atom
Energy above Hull
0.1148
eV/atom
Uncorrected Energy
-5.9937
eV/atom
Volume/atom
15.95
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
146.762
GPa
GVRH
20.647
GPa
Young's Modulus E
59.166
GPa
Poisson Ratio ν
0.433
Pugh Ratio K/G
7.108
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
8.146
Lame λ
132.997
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.600
Element Family
4d-TM
Solute Fraction
0.400
Interstitial Fraction
0.200
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
8.1460
Homogeneous Poisson ν
0.4330
Debye Temperature
217.6
K
Sound Velocity
1,605.7
m/s
Homogeneity
0.4330
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10061
Reference Citation
The crystal structure and related material properties of ErBPd3 were obtained from the Materials Project database (MP-ID: mp-10061, 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_ErBPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30472200
_cell_length_b 4.30472200
_cell_length_c 4.30472200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErBPd3
_chemical_formula_sum 'Er1 B1 Pd3'
_cell_volume 79.76921708
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1.0
