Ce3Pd5

Traditional Materials TRA

MP-ID: mp-1025404 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ce3Pd5

MP-ID

mp-1025404

Elements

Sites

Density

9.1816

g/cm³

Volume

172.26

Å³

Cell a

3.9453

Cell b

7.1003

Cell c

7.1003

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

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
22.54	3.9453	1.9	(1,0,-1,0)
25.08	3.5502	2.8	(0,1,-1,1)
25.08	3.5502	5.6	(0,2,-2,-1)
26.85	3.3206	1.6	(1,1,-2,0)
29.04	3.0745	2.4	(0,2,-2,0)
29.04	3.0745	1.2	(0,2,-2,-2)
33.97	2.6390	100.0	(1,1,-2,1)
37.07	2.4251	14.8	(1,2,-3,0)
38.74	2.3241	8.6	(0,2,-2,1)
38.74	2.3241	17.2	(0,3,-3,-1)
44.19	2.0497	23.6	(0,3,-3,0)
45.28	2.0025	18.4	(1,2,-3,1)
46.01	1.9727	15.8	(2,0,-2,0)
50.16	1.8189	1.3	(1,3,-4,0)
51.48	1.7751	2.6	(0,2,-2,2)
51.48	1.7751	5.1	(0,4,-4,-2)
53.11	1.7244	2.2	(2,1,-3,1)
56.88	1.6188	7.6	(1,2,-3,2)
59.00	1.5655	1.7	(1,3,-4,1)
61.67	1.5040	4.3	(2,1,-3,2)
61.67	1.5040	8.6	(2,3,-5,-1)
65.12	1.4324	2.0	(1,4,-5,0)
65.12	1.4324	1.0	(1,4,-5,-4)
65.69	1.4213	9.5	(2,3,-5,0)

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Energy Properties

Formation Energy/atom

-0.79352

eV/atom

Energy/atom

-26.70903

eV/atom

Energy above Hull

0.0101

eV/atom

Uncorrected Energy

-26.7090

eV/atom

Volume/atom

21.53

Å³

c/a Ratio

1.7997

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8643

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.016630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.673

Family

Binary Alloy

Matrix Element

Pd · 0.625

Related Tasks

Related computation task IDs (2)

aaadvqnn aaaemrvo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025404

Reference Citation

The crystal structure and related material properties of Ce3Pd5 were obtained from the Materials Project database (MP-ID: mp-1025404, 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_Ce3Pd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94534135
_cell_length_b   7.10034007
_cell_length_c   7.10034007
_cell_angle_alpha   119.99998969
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Pd5
_chemical_formula_sum   'Ce3 Pd5'
_cell_volume   172.25568379
_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
  Ce  Ce0  1  0.50000000  0.35469952  0.35469952  1.0
  Ce  Ce1  1  0.50000000  -0.00000000  0.64530048  1.0
  Ce  Ce2  1  0.50000000  0.64530048  -0.00000000  1.0
  Pd  Pd3  1  -0.00000000  0.77068534  0.77068534  1.0
  Pd  Pd4  1  -0.00000000  0.00000000  0.22931466  1.0
  Pd  Pd5  1  0.00000000  0.22931466  0.00000000  1.0
  Pd  Pd6  1  0.00000000  0.66666700  0.33333300  1.0
  Pd  Pd7  1  -0.00000000  0.33333300  0.66666700  1.0

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