SmCu

Traditional Materials TRA

MP-ID: mp-980769 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

SmCu

MP-ID

mp-980769

Elements

Sites

Density

7.9212

g/cm³

Volume

179.37

Å³

Cell a

7.3129

Cell b

4.5313

Cell c

5.4129

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
24.34	3.6565	4.8	(2,0,0)
25.64	3.4745	26.1	(0,1,1)
28.44	3.1383	97.0	(1,1,1)
29.48	3.0299	20.6	(2,0,1)
31.44	2.8456	100.0	(2,1,0)
35.36	2.5382	79.6	(1,0,2)
35.65	2.5187	80.6	(2,1,1)
39.79	2.2656	61.5	(0,2,0)
40.59	2.2227	52.6	(3,0,1)
40.75	2.2145	81.5	(1,1,2)
45.45	1.9955	11.9	(3,1,1)
47.19	1.9259	1.8	(2,2,0)
50.29	1.8145	9.6	(2,2,1)
52.86	1.7321	20.3	(4,0,1)
54.09	1.6954	10.0	(4,1,0)
54.27	1.6902	46.5	(1,2,2)
54.56	1.6819	16.9	(3,1,2)
54.76	1.6763	3.6	(0,1,3)
56.31	1.6339	11.7	(1,1,3)
56.91	1.6180	3.9	(2,0,3)
56.91	1.6179	4.1	(4,1,1)
58.14	1.5866	35.9	(3,2,1)
60.78	1.5238	22.6	(2,1,3)
64.00	1.4548	2.2	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.21582

eV/atom

Energy/atom

-20.50568

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5057

eV/atom

Volume/atom

22.42

Å³

c/a Ratio

0.7402

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

Sm · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Sm · 0.500

Related Tasks

Related computation task IDs (5)

aaadnddi aaadrdka aaaelkiz aaaeujat aaafixuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980769

Reference Citation

The crystal structure and related material properties of SmCu were obtained from the Materials Project database (MP-ID: mp-980769, 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_SmCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31289139
_cell_length_b   4.53125117
_cell_length_c   5.41292541
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmCu
_chemical_formula_sum   'Sm4 Cu4'
_cell_volume   179.36566087
_cell_formula_units_Z   4
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  0.18035593  0.25000000  0.12024428  1.0
  Sm  Sm1  1  0.31964307  0.75000000  0.62024428  1.0
  Sm  Sm2  1  0.68035793  0.25000000  0.37975472  1.0
  Sm  Sm3  1  0.81964307  0.75000000  0.87975672  1.0
  Cu  Cu4  1  0.03353692  0.25000000  0.61486897  1.0
  Cu  Cu5  1  0.46646208  0.75000000  0.11486897  1.0
  Cu  Cu6  1  0.53353792  0.25000000  0.88513103  1.0
  Cu  Cu7  1  0.96646108  0.75000000  0.38513103  1.0

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