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Gd3Si

Traditional Materials TRA

MP-ID: mp-1184530 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Gd3Si
MP-ID
mp-1184530
Elements
2
Sites
8
Density
8.1344
g/cm³
Volume
204.07
ų
Cell a
6.7318
Å
Cell b
6.7318
Å
Cell c
5.1997
Å
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
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.20 5.8299 2.3 (1,0,-1,0)
22.92 3.8805 28.4 (1,-1,0,1)
22.92 3.8805 14.2 (1,0,-1,1)
26.48 3.3659 8.5 (2,-1,-1,0)
26.48 3.3659 4.2 (1,1,-2,0)
30.67 2.9150 24.3 (2,-2,0,0)
30.67 2.9150 12.2 (2,0,-2,0)
34.50 2.5999 36.7 (0,0,0,2)
35.30 2.5427 100.0 (2,-2,0,1)
35.30 2.5427 50.0 (2,0,-2,1)
40.96 2.2035 4.9 (3,-2,-1,0)
40.96 2.2035 4.9 (3,-1,-2,0)
44.01 2.0576 6.7 (2,-1,-1,2)
44.66 2.0289 2.0 (3,-2,-1,1)
44.66 2.0289 2.0 (3,-1,-2,1)
46.74 1.9433 1.1 (3,-3,0,0)
46.74 1.9433 2.3 (3,0,-3,0)
46.82 1.9403 15.1 (2,-2,0,2)
46.82 1.9403 7.6 (2,0,-2,2)
50.11 1.8203 1.5 (3,-3,0,1)
50.11 1.8203 3.1 (3,0,-3,1)
54.53 1.6830 9.0 (2,-4,2,0)
54.53 1.6830 9.0 (4,-2,-2,0)
54.53 1.6830 9.0 (2,2,-4,0)
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Energy Properties

Formation Energy/atom
-0.26318
eV/atom
Energy/atom
-12.17660
eV/atom
Energy above Hull
0.1319
eV/atom
Uncorrected Energy
-12.1944
eV/atom
Volume/atom
25.51
ų
c/a Ratio
0.7724

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
44.9002
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.220020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Gd · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.633
Family
Binary Alloy
Matrix Element
Gd · 0.750

Related Tasks

Related computation task IDs (1)
aaaeajsf

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1184530
Reference Citation

The crystal structure and related material properties of Gd3Si were obtained from the Materials Project database (MP-ID: mp-1184530, 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
Raw CIF Data 
# generated using pymatgen
data_Gd3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73183400
_cell_length_b   6.73183478
_cell_length_c   5.19974000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001584
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd3Si
_chemical_formula_sum   'Gd6 Si2'
_cell_volume   204.06994020
_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
  Gd  Gd0  1  0.17718500  0.35437000  0.25000000  1.0
  Gd  Gd1  1  0.64563200  0.82281600  0.25000000  1.0
  Gd  Gd2  1  0.17718400  0.82281600  0.25000000  1.0
  Gd  Gd3  1  0.82281600  0.64563100  0.75000100  1.0
  Gd  Gd4  1  0.35436800  0.17718300  0.75000100  1.0
  Gd  Gd5  1  0.82281600  0.17718300  0.75000100  1.0
  Si  Si6  1  0.33333400  0.66666700  0.75000100  1.0
  Si  Si7  1  0.66666700  0.33333400  0.25000000  1.0
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