Basic Information
Formula
NaH2Pd3
MP-ID
mp-643273
Elements
3
Sites
6
Density
8.3385
g/cm³
Volume
68.56
ų
Cell a
5.1544
Å
Cell b
5.1544
Å
Cell c
2.8136
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
66.51
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.77 | 4.7273 | 36.6 | (1,0,0) |
| 20.61 | 4.3103 | 15.6 | (1,1,0) |
| 31.65 | 2.8266 | 4.5 | (1,-1,0) |
| 31.81 | 2.8136 | 4.4 | (0,0,1) |
| 35.03 | 2.5616 | 7.0 | (2,1,0) |
| 37.19 | 2.4178 | 12.6 | (1,0,1) |
| 38.07 | 2.3637 | 100.0 | (2,0,0) |
| 38.20 | 2.3560 | 99.1 | (1,1,1) |
| 41.92 | 2.1552 | 38.8 | (2,2,0) |
| 45.49 | 1.9941 | 61.4 | (1,-1,1) |
| 48.03 | 1.8942 | 5.8 | (2,1,1) |
| 49.51 | 1.8409 | 2.8 | (2,-1,0) |
| 50.42 | 1.8098 | 5.4 | (2,0,1) |
| 53.47 | 1.7138 | 2.1 | (3,1,0) |
| 53.56 | 1.7109 | 2.1 | (2,2,1) |
| 55.74 | 1.6491 | 2.0 | (3,2,0) |
| 58.58 | 1.5758 | 1.6 | (3,0,0) |
| 60.06 | 1.5405 | 3.1 | (2,-1,1) |
| 63.57 | 1.4637 | 43.6 | (3,1,1) |
| 65.62 | 1.4227 | 2.4 | (3,2,1) |
| 66.12 | 1.4133 | 9.7 | (2,-2,0) |
| 66.46 | 1.4068 | 9.5 | (0,0,2) |
| 68.21 | 1.3748 | 2.1 | (3,0,1) |
| 69.75 | 1.3483 | 2.0 | (1,0,2) |
Energy Properties
Formation Energy/atom
-0.19366
eV/atom
Energy/atom
-13.41962
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.4196
eV/atom
Volume/atom
11.43
ų
c/a Ratio
0.5459
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
KVRH
108.766
GPa
GVRH
34.066
GPa
Young's Modulus E
92.537
GPa
Poisson Ratio ν
0.358
Pugh Ratio K/G
3.193
Vickers Hardness Est.
1.051
GPa
Ductility
Brittle
Anisotropy
2.941
Lame λ
86.055
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.9410
Homogeneous Poisson ν
0.3580
Debye Temperature
301.2
K
Sound Velocity
2,275.0
m/s
Homogeneity
0.3580
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-643273
Reference Citation
The crystal structure and related material properties of NaH2Pd3 were obtained from the Materials Project database (MP-ID: mp-643273, 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_NaH2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15443741
_cell_length_b 5.15443741
_cell_length_c 2.81355967
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 66.51137362
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH2Pd3
_chemical_formula_sum 'Na1 H2 Pd3'
_cell_volume 68.55733578
_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
Na Na0 1 0.50000000 0.50000000 -0.00000000 1.0
H H1 1 0.78436750 0.78436750 0.00000000 1.0
H H2 1 0.21563250 0.21563250 0.00000000 1.0
Pd Pd3 1 -0.00000000 0.00000000 -0.00000000 1.0
Pd Pd4 1 -0.00000000 0.50000000 0.50000000 1.0
Pd Pd5 1 0.50000000 0.00000000 0.50000000 1.0
