Sm3Zn

Traditional Materials TRA

MP-ID: mp-978828 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sm3Zn

MP-ID

mp-978828

Elements

Sites

Density

7.6371

g/cm³

Volume

112.30

Å³

Cell a

6.0004

Cell b

6.0004

Cell c

6.0004

α Angle

133.33

β Angle

133.33

γ Angle

68.13

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 20)

2θ	d (Å)	I	hkl
17.84	4.9708	2.4	(1,1,-1)
20.71	4.2882	6.7	(1,0,-1)
26.52	3.3610	1.8	(1,-1,0)
32.15	2.7843	100.0	(2,0,-1)
32.95	2.7184	2.1	(2,1,-2)
36.14	2.4854	18.2	(2,2,-2)
37.86	2.3766	32.1	(1,-1,1)
42.15	2.1441	1.1	(2,0,-2)
43.54	2.0787	2.0	(2,-1,-1)
51.05	1.7892	1.3	(3,0,-2)
53.34	1.7177	23.8	(3,1,-3)
54.61	1.6805	11.1	(2,-2,0)
62.50	1.4861	14.7	(3,3,-4)
64.80	1.4387	26.3	(3,-1,-2)
67.25	1.3921	11.8	(4,0,-2)
76.69	1.2427	2.0	(4,4,-4)
80.90	1.1883	3.5	(2,-2,2)
87.66	1.1133	11.7	(5,1,-4)
88.86	1.1012	5.7	(5,3,-5)
89.72	1.0929	5.6	(4,-2,-1)

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Energy Properties

Formation Energy/atom

-0.02881

eV/atom

Energy/atom

-3.88268

eV/atom

Energy above Hull

0.1361

eV/atom

Uncorrected Energy

-3.8827

eV/atom

Volume/atom

28.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0491

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000440

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

0.631

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (5)

aaaddewt aaadpfli aaadwcho aaaeslxa aaafxaoc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978828

Reference Citation

The crystal structure and related material properties of Sm3Zn were obtained from the Materials Project database (MP-ID: mp-978828, 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_Sm3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00037593
_cell_length_b   6.00037593
_cell_length_c   6.00037593
_cell_angle_alpha   133.33479948
_cell_angle_beta   133.33479948
_cell_angle_gamma   68.12885268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Zn
_chemical_formula_sum   'Sm3 Zn1'
_cell_volume   112.29989329
_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
  Zn  Zn3  1  0.00000000  0.00000000  0.00000000  1.0

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