SmGd3

传统材料 TRA

MP-ID: mp-1005761 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmGd3

MP-ID

mp-1005761

Elements

Sites

Density

7.5240

g/cm³

Volume

274.60

Å³

Cell a

7.3236

Cell b

7.3236

Cell c

5.9116

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
28.14	3.1713	23.3	(2,0,-2,0)
28.14	3.1713	23.3	(0,2,-2,0)
28.14	3.1712	23.3	(2,-2,0,0)
30.24	2.9558	77.5	(0,0,0,2)
32.03	2.7946	100.0	(2,0,-2,1)
32.03	2.7946	100.0	(0,2,-2,1)
32.03	2.7945	100.0	(2,-2,0,1)
41.78	2.1622	16.1	(2,0,-2,2)
41.78	2.1622	16.1	(0,2,-2,2)
41.78	2.1622	16.1	(2,-2,0,2)
49.80	1.8310	19.4	(2,2,-4,0)
49.80	1.8309	19.4	(4,-2,-2,0)
49.80	1.8309	19.4	(2,-4,2,0)
54.85	1.6737	21.9	(2,0,-2,3)
54.85	1.6737	21.9	(0,2,-2,3)
54.85	1.6737	21.9	(2,-2,0,3)
58.18	1.5857	3.0	(4,0,-4,0)
58.18	1.5856	3.0	(0,4,-4,0)
58.18	1.5856	3.1	(4,-4,0,0)
59.38	1.5565	22.9	(2,2,-4,2)
59.38	1.5565	22.9	(4,-2,-2,2)
59.38	1.5565	22.9	(2,-4,2,2)
60.45	1.5315	16.3	(4,0,-4,1)
60.45	1.5315	16.3	(0,4,-4,1)

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Energy Properties

Formation Energy/atom

0.00222

eV/atom

Energy/atom

-39.97876

eV/atom

Energy above Hull

0.0022

eV/atom

Uncorrected Energy

-39.9788

eV/atom

Volume/atom

34.32

Å³

c/a Ratio

0.8072

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

49.2142

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.179220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Gd · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.640

Family

Binary Alloy

Matrix Element

Gd · 0.750

Related Tasks

Related computation task IDs (2)

aaadulmb aaaelelz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1005761

Reference Citation

The crystal structure and related material properties of SmGd3 were obtained from the Materials Project database (MP-ID: mp-1005761, 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_SmGd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32360655
_cell_length_b   7.32359603
_cell_length_c   5.91161641
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99755505
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmGd3
_chemical_formula_sum   'Sm2 Gd6'
_cell_volume   274.59774213
_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  0.66665616  0.33334374  0.24999900  1.0
  Sm  Sm1  1  0.33333527  0.66665317  0.75000000  1.0
  Gd  Gd2  1  0.83440806  0.16560785  0.75000000  1.0
  Gd  Gd3  1  0.33118268  0.16559940  0.75000000  1.0
  Gd  Gd4  1  0.83440598  0.66881280  0.75000000  1.0
  Gd  Gd5  1  0.16559800  0.83440030  0.24999900  1.0
  Gd  Gd6  1  0.66881403  0.83439882  0.24999900  1.0
  Gd  Gd7  1  0.16559882  0.33118391  0.24999900  1.0

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