VPd3

Traditional Materials TRA

MP-ID: mp-979980 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

VPd3

MP-ID

mp-979980

Elements

Sites

Density

10.5853

g/cm³

Volume

116.15

Å³

Cell a

5.4847

Cell b

5.4851

Cell c

4.4635

α Angle

90.00

β Angle

90.00

γ Angle

120.12

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.67	4.7529	2.2	(1,-1,0,0)
18.70	4.7445	2.2	(0,1,-1,0)
18.70	4.7442	2.2	(1,0,-1,0)
27.41	3.2537	9.3	(1,-1,0,1)
27.44	3.2510	9.3	(0,1,-1,1)
27.44	3.2509	9.2	(1,0,-1,1)
32.65	2.7425	3.4	(1,-2,1,0)
32.65	2.7424	3.4	(2,-1,-1,0)
32.71	2.7375	3.4	(1,1,-2,0)
37.86	2.3765	24.2	(2,-2,0,0)
37.93	2.3722	24.1	(0,2,-2,0)
37.93	2.3721	24.2	(2,0,-2,0)
40.42	2.2317	80.6	(0,0,0,2)
43.12	2.0977	100.0	(2,-2,0,1)
43.19	2.0948	99.4	(0,2,-2,1)
43.19	2.0947	99.4	(2,0,-2,1)
52.89	1.7310	1.9	(1,-2,1,2)
52.89	1.7310	1.9	(2,-1,-1,2)
52.93	1.7298	1.9	(1,1,-2,2)
56.57	1.6268	14.6	(2,-2,0,2)
56.62	1.6255	14.6	(0,2,-2,2)
56.63	1.6254	14.6	(2,0,-2,2)
68.42	1.3713	16.1	(2,-4,2,0)
68.42	1.3712	16.1	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.26527

eV/atom

Energy/atom

-21.00800

eV/atom

Energy above Hull

0.0011

eV/atom

Uncorrected Energy

-21.0080

eV/atom

Volume/atom

14.52

Å³

c/a Ratio

0.8138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5744

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.022160

μB/Å³

Elastic Properties

Elastic data not available

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

Related Tasks

Related computation task IDs (5)

aaadodnz aaadvvqv aaaemnvb aaaeqctz aaafibya

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979980

Reference Citation

The crystal structure and related material properties of VPd3 were obtained from the Materials Project database (MP-ID: mp-979980, 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_VPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48472592
_cell_length_b   5.48505795
_cell_length_c   4.46348176
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.11981051
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VPd3
_chemical_formula_sum   'V2 Pd6'
_cell_volume   116.14886225
_cell_formula_units_Z   2
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
  V  V0  1  0.33312567  0.66655610  0.74999900  1.0
  V  V1  1  0.66686241  0.33364540  0.25000100  1.0
  Pd  Pd2  1  0.16903532  0.33799699  0.25000100  1.0
  Pd  Pd3  1  0.66190271  0.83091162  0.25000100  1.0
  Pd  Pd4  1  0.16919466  0.83084627  0.25000100  1.0
  Pd  Pd5  1  0.83097820  0.66195424  0.74999900  1.0
  Pd  Pd6  1  0.33808625  0.16901047  0.74999900  1.0
  Pd  Pd7  1  0.83081978  0.16908491  0.74999900  1.0

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