Sm3Gd

Traditional Materials TRA

MP-ID: mp-1005895 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sm3Gd

MP-ID

mp-1005895

Elements

Sites

Density

7.3487

g/cm³

Volume

274.92

Å³

Cell a

7.3449

Cell b

7.3529

Cell c

5.8784

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
28.03	3.1837	23.2	(0,2,-2,0)
28.04	3.1823	23.2	(2,-2,0,0)
28.06	3.1802	23.7	(2,0,-2,0)
30.41	2.9392	75.8	(0,0,0,2)
31.97	2.7995	100.0	(0,2,-2,1)
31.98	2.7985	99.9	(2,-2,0,1)
32.00	2.7971	98.9	(2,0,-2,1)
41.83	2.1596	15.8	(0,2,-2,2)
41.84	2.1592	15.8	(2,-2,0,2)
41.85	2.1585	16.2	(2,0,-2,2)
49.59	1.8382	19.5	(2,-4,2,0)
49.63	1.8371	19.5	(2,2,-4,0)
49.65	1.8362	19.4	(4,-2,-2,0)
55.03	1.6687	21.5	(0,2,-2,3)
55.04	1.6685	21.5	(2,-2,0,3)
55.05	1.6682	21.3	(2,0,-2,3)
57.93	1.5919	3.1	(0,4,-4,0)
57.96	1.5911	3.1	(4,-4,0,0)
58.00	1.5901	3.0	(4,0,-4,0)
59.29	1.5585	22.8	(2,-4,2,2)
59.32	1.5578	22.8	(2,2,-4,2)
59.34	1.5573	22.8	(4,-2,-2,2)
60.23	1.5365	16.2	(0,4,-4,1)
60.26	1.5359	16.2	(4,-4,0,1)

Get direct link

Energy Properties

Formation Energy/atom

0.63547

eV/atom

Energy/atom

-32.51347

eV/atom

Energy above Hull

0.6355

eV/atom

Uncorrected Energy

-32.5135

eV/atom

Volume/atom

34.36

Å³

c/a Ratio

0.8003

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.7111

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.020770

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

0.521

Family

Binary Alloy

Matrix Element

Sm · 0.750

Related Tasks

Related computation task IDs (2)

aaadupyr aaaektpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1005895

Reference Citation

The crystal structure and related material properties of Sm3Gd were obtained from the Materials Project database (MP-ID: mp-1005895, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sm3Gd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34490003
_cell_length_b   7.35287068
_cell_length_c   5.87839973
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00601364
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Gd
_chemical_formula_sum   'Sm6 Gd2'
_cell_volume   274.91994187
_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  0.16717963  0.33368952  0.25000200  1.0
  Sm  Sm1  1  0.66687540  0.83348959  0.25000200  1.0
  Sm  Sm2  1  0.16722121  0.83344807  0.25000200  1.0
  Sm  Sm3  1  0.83143698  0.66314918  0.75000200  1.0
  Sm  Sm4  1  0.33663031  0.16825868  0.75000200  1.0
  Sm  Sm5  1  0.83134029  0.16814559  0.75000200  1.0
  Gd  Gd6  1  0.33242318  0.66634197  0.75000200  1.0
  Gd  Gd7  1  0.66689300  0.33347840  0.25000200  1.0

Get direct link