Sm3Th

Traditional Materials TRA

MP-ID: mp-978939 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sm3Th

MP-ID

mp-978939

Elements

Sites

Density

8.4975

g/cm³

Volume

133.49

Å³

Cell a

6.2581

Cell b

6.2581

Cell c

6.2581

α Angle

131.79

β Angle

131.79

γ Angle

70.56

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 19)

2θ	d (Å)	I	hkl
17.36	5.1087	1.0	(1,1,-1)
19.42	4.5716	3.3	(1,0,0)
30.29	2.9507	100.0	(1,1,0)
31.57	2.8343	1.1	(2,1,-1)
35.11	2.5559	33.9	(1,-1,1)
35.13	2.5543	16.9	(2,2,-2)
40.43	2.2309	1.1	(1,0,1)
50.50	1.8073	12.2	(0,0,2)
50.52	1.8067	24.4	(3,1,-1)
60.03	1.5412	29.2	(2,0,1)
60.06	1.5405	14.6	(3,3,-2)
63.01	1.4753	12.6	(2,2,0)
74.21	1.2779	3.9	(2,-2,2)
74.26	1.2772	2.0	(4,4,-4)
82.20	1.1727	6.0	(1,1,2)
82.23	1.1724	12.1	(4,2,-1)
84.82	1.1430	5.6	(1,-1,3)
84.84	1.1429	5.6	(4,0,0)
84.87	1.1425	5.6	(5,3,-3)

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Energy Properties

Formation Energy/atom

0.06994

eV/atom

Energy/atom

-40.59857

eV/atom

Energy above Hull

0.0699

eV/atom

Uncorrected Energy

-5.3225

eV/atom

Volume/atom

33.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0056

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

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

0.595

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (5)

aaadbvld aaadoqfj aaadumey aaaeqmlg aaafbkcg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978939

Reference Citation

The crystal structure and related material properties of Sm3Th were obtained from the Materials Project database (MP-ID: mp-978939, 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_Sm3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25808729
_cell_length_b   6.25808729
_cell_length_c   6.25808729
_cell_angle_alpha   131.78956214
_cell_angle_beta   131.78956214
_cell_angle_gamma   70.56159434
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Th
_chemical_formula_sum   'Sm3 Th1'
_cell_volume   133.49089632
_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
  Th  Th3  1  0.00000000  0.00000000  0.00000000  1.0

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