SmCu2

Traditional Materials TRA

MP-ID: mp-1077154 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

SmCu2

MP-ID

mp-1077154

Elements

Sites

Density

8.3856

g/cm³

Volume

109.88

Å³

Cell a

4.3237

Cell b

5.4890

Cell c

5.4890

α Angle

78.27

β Angle

66.81

γ Angle

66.81

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
23.89	3.7248	18.8	(1,0,0)
23.89	3.7248	18.8	(1,1,1)
24.27	3.6679	13.0	(0,1,1)
25.71	3.4644	4.0	(0,1,-1)
34.58	2.5937	31.4	(1,0,-1)
34.58	2.5937	31.4	(1,2,1)
35.38	2.5368	100.0	(1,1,-1)
35.38	2.5368	100.0	(1,2,0)
35.65	2.5186	83.9	(0,2,0)
39.06	2.3059	19.0	(0,2,1)
40.97	2.2030	29.7	(0,2,-1)
41.78	2.1618	64.3	(2,1,1)
42.47	2.1285	45.6	(1,-1,-1)
42.47	2.1285	45.6	(1,2,2)
48.90	1.8624	2.1	(2,0,0)
48.90	1.8624	2.1	(2,2,2)
49.71	1.8340	1.6	(2,2,0)
52.85	1.7322	13.9	(0,2,-2)
54.66	1.6791	7.6	(0,3,0)
56.06	1.6404	22.3	(2,1,-1)
56.06	1.6404	22.3	(2,3,1)
56.06	1.6404	5.3	(1,-1,-2)
56.06	1.6404	5.3	(1,3,2)
56.80	1.6209	11.9	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.22396

eV/atom

Energy/atom

-17.36613

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3661

eV/atom

Volume/atom

18.31

Å³

c/a Ratio

1.2695

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.788

Family

Cu-based Alloy

Matrix Element

Cu · 0.667

Related Tasks

Related computation task IDs (5)

aaadmnkq aaadsvyp aaaemqit aaaeurpq aaafjipa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077154

Reference Citation

The crystal structure and related material properties of SmCu2 were obtained from the Materials Project database (MP-ID: mp-1077154, 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_SmCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32366236
_cell_length_b   5.48901816
_cell_length_c   5.48901816
_cell_angle_alpha   78.27016097
_cell_angle_beta   66.80595238
_cell_angle_gamma   66.80595238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmCu2
_chemical_formula_sum   'Sm2 Cu4'
_cell_volume   109.88321231
_cell_formula_units_Z   2
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  0.53947632  0.71052368  0.21052368  1.0
  Sm  Sm1  1  0.46052368  0.28947632  0.78947632  1.0
  Cu  Cu2  1  0.16579497  0.28330188  0.38510718  1.0
  Cu  Cu3  1  0.83420503  0.71669812  0.61489282  1.0
  Cu  Cu4  1  0.83420503  0.11489182  0.21669812  1.0
  Cu  Cu5  1  0.16579497  0.88510718  0.78330188  1.0

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