Sm3Pd

Traditional Materials TRA

MP-ID: mp-978832 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sm3Pd

MP-ID

mp-978832

Elements

Sites

Density

8.4417

g/cm³

Volume

109.66

Å³

Cell a

6.3311

Cell b

6.3311

Cell c

6.3311

α Angle

138.64

β Angle

138.64

γ Angle

59.92

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 13)

2θ	d (Å)	I	hkl
21.46	4.1406	1.5	(1,0,0)
32.65	2.7425	25.1	(2,2,-2)
32.69	2.7392	100.0	(1,1,0)
40.34	2.2357	28.1	(1,-1,1)
52.83	1.7329	25.7	(3,1,-1)
58.30	1.5828	19.1	(3,3,-2)
58.37	1.5809	9.5	(0,0,2)
68.42	1.3713	2.9	(4,4,-4)
68.51	1.3696	11.7	(2,2,0)
68.53	1.3692	23.4	(2,0,1)
82.53	1.1689	7.1	(5,3,-3)
87.14	1.1185	12.5	(4,2,-1)
87.20	1.1178	3.1	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.16764

eV/atom

Energy/atom

-28.20745

eV/atom

Energy above Hull

0.2745

eV/atom

Uncorrected Energy

-4.9876

eV/atom

Volume/atom

27.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0886

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000810

μB/Å³

Elastic Properties

K_VRH

47.590

GPa

G_VRH

3.231

GPa

Young's Modulus E

9.478

GPa

Poisson Ratio ν

0.467

Pugh Ratio K/G

14.729

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-7.865

Lame λ

45.436

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 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

0.538

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (5)

aaaddflt aaadmejb aaadwclv aaaeskxn aaafbqwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978832

Reference Citation

The crystal structure and related material properties of Sm3Pd were obtained from the Materials Project database (MP-ID: mp-978832, 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_Sm3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33104838
_cell_length_b   6.33104838
_cell_length_c   6.33104838
_cell_angle_alpha   138.64210712
_cell_angle_beta   138.64210712
_cell_angle_gamma   59.92099127
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Pd
_chemical_formula_sum   'Sm3 Pd1'
_cell_volume   109.66351628
_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
  Sm  Sm0  1  0.75000000  0.25000000  0.50000000  1.0
  Sm  Sm1  1  0.25000000  0.75000000  0.50000000  1.0
  Sm  Sm2  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd3  1  0.00000000  0.00000000  0.00000000  1.0

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