NbPd3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-669692 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

NbPd3

MP-ID

mp-669692

Elements

Sites

Density

11.0965

g/cm³

Volume

370.07

Å³

Cell a

4.8798

Cell b

5.5275

Cell c

13.7202

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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 24)

2θ	d (Å)	I	hkl
37.44	2.4022	13.3	(2,0,1)
37.99	2.3687	44.1	(1,2,1)
39.19	2.2988	46.2	(2,0,2)
39.40	2.2867	100.0	(0,0,6)
39.72	2.2694	99.9	(1,2,2)
41.97	2.1527	71.5	(2,0,3)
42.47	2.1285	93.4	(1,2,3)
45.63	1.9882	30.2	(2,0,4)
46.10	1.9691	65.8	(1,2,4)
50.02	1.8234	5.4	(2,0,5)
50.46	1.8086	18.4	(1,2,5)
60.60	1.5280	3.3	(2,0,7)
60.98	1.5193	11.1	(1,2,7)
66.66	1.4031	9.2	(2,0,8)
66.73	1.4018	39.6	(3,2,0)
67.02	1.3963	20.2	(1,2,8)
67.12	1.3946	1.1	(3,2,1)
67.82	1.3819	19.5	(0,4,0)
73.21	1.2929	13.2	(2,0,9)
73.56	1.2876	17.6	(1,2,9)
78.75	1.2152	3.8	(4,0,1)
79.86	1.2011	6.3	(4,0,2)
80.12	1.1978	2.8	(2,4,1)
80.28	1.1959	5.6	(2,0,10)

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Energy Properties

Formation Energy/atom

-0.42326

eV/atom

Energy/atom

-23.82711

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8271

eV/atom

Volume/atom

15.42

Å³

c/a Ratio

2.8116

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

196.318

GPa

G_VRH

80.945

GPa

Young's Modulus E

213.493

GPa

Poisson Ratio ν

0.319

Pugh Ratio K/G

2.425

Vickers Hardness Est.

6.271

GPa

Ductility

Brittle

Anisotropy

0.176

Lame λ

142.355

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Binary Alloy

Matrix Element

Pd · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1760

Homogeneous Poisson ν

0.3190

Debye Temperature

361.6

Sound Velocity

3,024.1

m/s

Homogeneity

0.3190

Related Tasks

Related computation task IDs (5)

aaadmdzb aaadrjdv aaaemoif aaaettxh aaafisgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669692

Reference Citation

The crystal structure and related material properties of NbPd3 were obtained from the Materials Project database (MP-ID: mp-669692, 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…

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Raw CIF Data

# generated using pymatgen
data_NbPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87978248
_cell_length_b   5.52747631
_cell_length_c   13.72019726
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPd3
_chemical_formula_sum   'Nb6 Pd18'
_cell_volume   370.07326248
_cell_formula_units_Z   6
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  0.66425468  0.75000000  0.08555946  1.0
  Nb  Nb1  1  0.33574532  0.25000000  0.91443954  1.0
  Nb  Nb2  1  0.98823722  0.25000000  0.25000000  1.0
  Nb  Nb3  1  0.33574532  0.25000000  0.58556046  1.0
  Nb  Nb4  1  0.66425468  0.75000000  0.41444054  1.0
  Nb  Nb5  1  0.01176278  0.75000000  0.75000000  1.0
  Pd  Pd6  1  0.16250127  0.00125844  0.08255653  1.0
  Pd  Pd7  1  0.83749873  0.99874156  0.58255653  1.0
  Pd  Pd8  1  0.16250127  0.00125844  0.41744347  1.0
  Pd  Pd9  1  0.51148286  0.99826646  0.75000000  1.0
  Pd  Pd10  1  0.48851714  0.00173354  0.25000000  1.0
  Pd  Pd11  1  0.16250127  0.49874156  0.08255653  1.0
  Pd  Pd12  1  0.83749873  0.99874156  0.91744347  1.0
  Pd  Pd13  1  0.34004420  0.75000000  0.91567859  1.0
  Pd  Pd14  1  0.16250127  0.49874156  0.41744347  1.0
  Pd  Pd15  1  0.65995580  0.25000000  0.41567859  1.0
  Pd  Pd16  1  0.48851714  0.49826646  0.25000000  1.0
  Pd  Pd17  1  0.83749873  0.50125844  0.91744347  1.0
  Pd  Pd18  1  0.97794423  0.75000000  0.25000000  1.0
  Pd  Pd19  1  0.34004420  0.75000000  0.58432141  1.0
  Pd  Pd20  1  0.83749873  0.50125844  0.58255653  1.0
  Pd  Pd21  1  0.65995580  0.25000000  0.08432141  1.0
  Pd  Pd22  1  0.02205577  0.25000000  0.75000000  1.0
  Pd  Pd23  1  0.51148286  0.50173354  0.75000000  1.0

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