NbPd2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018151 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

NbPd2

MP-ID

mp-1018151

Elements

Sites

Density

10.7563

g/cm³

Volume

47.20

Å³

Cell a

2.8352

Cell b

3.9446

Cell c

4.8695

α Angle

113.89

β Angle

106.93

γ Angle

90.00

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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 19)

2θ	d (Å)	I	hkl
39.13	2.3022	100.0	(1,1,-1)
39.33	2.2906	98.5	(0,1,1)
45.41	1.9971	64.9	(1,0,-2)
46.02	1.9723	31.2	(0,2,-1)
65.89	1.4176	10.4	(2,0,-1)
66.46	1.4068	10.1	(0,0,3)
66.65	1.4033	30.1	(1,-2,-1)
66.65	1.4033	10.0	(1,-2,2)
79.51	1.2054	12.1	(2,-1,-2)
79.51	1.2054	12.1	(2,1,0)
79.91	1.2004	6.0	(1,-1,-3)
79.91	1.2004	11.9	(1,1,-4)
79.91	1.2004	6.0	(1,-1,3)
80.53	1.1928	11.7	(1,3,-2)
80.66	1.1912	5.8	(0,3,0)
80.66	1.1912	5.8	(0,3,-3)
84.09	1.1511	10.5	(2,2,-2)
84.61	1.1453	5.2	(0,2,2)
84.61	1.1453	5.2	(0,2,-4)

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Energy Properties

Formation Energy/atom

-0.41857

eV/atom

Energy/atom

-23.97023

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9702

eV/atom

Volume/atom

15.73

Å³

c/a Ratio

1.7175

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

194.599

GPa

G_VRH

76.958

GPa

Young's Modulus E

203.984

GPa

Poisson Ratio ν

0.325

Pugh Ratio K/G

2.529

Vickers Hardness Est.

5.573

GPa

Ductility

Brittle

Anisotropy

1.134

Lame λ

143.294

GPa

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

Score

0.703

Family

Binary Alloy

Matrix Element

Pd · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1340

Homogeneous Poisson ν

0.3250

Debye Temperature

356.0

Sound Velocity

2,997.5

m/s

Homogeneity

0.3250

Related Tasks

Related computation task IDs (5)

aaacilvj aaaegynm aaaeumhu aaafamjm aaafwxjx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018151

Reference Citation

The crystal structure and related material properties of NbPd2 were obtained from the Materials Project database (MP-ID: mp-1018151, 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_NbPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83522839
_cell_length_b   3.94458031
_cell_length_c   4.86948550
_cell_angle_alpha   113.89303204
_cell_angle_beta   106.92514467
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPd2
_chemical_formula_sum   'Nb1 Pd2'
_cell_volume   47.20078611
_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
  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.66657577  0.66657577  0.33315254  1.0
  Pd  Pd2  1  0.33342423  0.33342423  0.66684746  1.0

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