Fe3Pd

Traditional Materials TRA

MP-ID: mp-30635 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Fe3Pd

MP-ID

mp-30635

Elements

Sites

Density

8.7585

g/cm³

Volume

51.94

Å³

Cell a

3.7311

Cell b

3.7311

Cell c

3.7311

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

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
23.85	3.7311	10.0	(1,0,0)
33.98	2.6383	8.1	(1,1,0)
41.94	2.1541	100.0	(1,1,1)
48.82	1.8655	47.1	(2,0,0)
55.04	1.6686	4.3	(2,1,0)
60.81	1.5232	3.3	(2,1,1)
71.52	1.3191	27.8	(2,2,0)
76.61	1.2437	2.2	(2,2,1)
81.60	1.1799	1.5	(3,1,0)
86.52	1.1250	33.0	(3,1,1)

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Energy Properties

Formation Energy/atom

0.06739

eV/atom

Energy/atom

-7.58010

eV/atom

Energy above Hull

0.1035

eV/atom

Uncorrected Energy

-7.5801

eV/atom

Volume/atom

12.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.3970

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.161670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 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

0.817

Family

Fe-rich Alloy

Matrix Element

Fe · 0.750

Related Tasks

Related computation task IDs (5)

aaadmjsk aaadrlmb aaaeupgh aaafakuv aaafwwxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30635

Reference Citation

The crystal structure and related material properties of Fe3Pd were obtained from the Materials Project database (MP-ID: mp-30635, 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_Fe3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73106000
_cell_length_b   3.73106000
_cell_length_c   3.73106000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Pd
_chemical_formula_sum   'Fe3 Pd1'
_cell_volume   51.93937260
_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
  Fe  Fe0  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.50000000  1.0
  Pd  Pd3  1  0.00000000  0.00000000  0.00000000  1.0

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