Navigation

HEAS Data Platform · Materials Science Database

Sm3Au

传统材料 TRA

MP-ID: mp-1005762 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Sm3Au
MP-ID
mp-1005762
Elements
2
Sites
8
Density
9.5655
g/cm³
Volume
225.00
ų
Cell a
7.0281
Å
Cell b
7.0281
Å
Cell c
5.2599
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 19)
2θd (Å)Ihkl
14.55 6.0865 4.0 (1,0,-1,0)
29.35 3.0432 24.6 (2,0,-2,0)
34.04 2.6341 100.0 (2,0,-2,1)
34.09 2.6299 22.7 (0,0,0,2)
42.91 2.1077 2.5 (3,-1,-2,1)
45.59 1.9899 14.9 (2,0,-2,2)
48.07 1.8929 1.7 (3,0,-3,1)
52.05 1.7570 19.2 (4,-2,-2,0)
60.88 1.5216 2.9 (4,0,-4,0)
60.99 1.5192 18.8 (2,0,-2,3)
63.66 1.4617 15.4 (4,0,-4,1)
63.70 1.4610 20.9 (4,-2,-2,2)
71.65 1.3171 1.2 (4,-4,0,2)
71.65 1.3171 2.4 (4,0,-4,2)
71.79 1.3150 2.6 (0,0,0,4)
79.38 1.2071 3.0 (2,0,-2,4)
84.17 1.1502 2.3 (6,-2,-4,0)
84.26 1.1492 7.2 (4,0,-4,3)
86.64 1.1237 12.5 (6,-2,-4,1)
Get direct link

Energy Properties

Formation Energy/atom
-0.23685
eV/atom
Energy/atom
-4.59426
eV/atom
Energy above Hull
0.1970
eV/atom
Uncorrected Energy
-4.5943
eV/atom
Volume/atom
28.12
ų
c/a Ratio
0.7484

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.590
Family
Binary Alloy
Matrix Element
Sm · 0.750

Related Tasks

Related computation task IDs (5)
aaadoiay aaadvdmi aaaefhvo aaaeqhli aaafbful

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1005762
Reference Citation

The crystal structure and related material properties of Sm3Au were obtained from the Materials Project database (MP-ID: mp-1005762, 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_Sm3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02806626
_cell_length_b   7.02806626
_cell_length_c   5.25986400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000248
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Au
_chemical_formula_sum   'Sm6 Au2'
_cell_volume   224.99705366
_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  0.17723800  0.35447500  0.25000000  1.0
  Sm  Sm1  1  0.64552500  0.82276200  0.25000000  1.0
  Sm  Sm2  1  0.17723800  0.82276200  0.25000000  1.0
  Sm  Sm3  1  0.82276200  0.64552500  0.75000000  1.0
  Sm  Sm4  1  0.35447500  0.17723800  0.75000000  1.0
  Sm  Sm5  1  0.82276200  0.17723800  0.75000000  1.0
  Au  Au6  1  0.33333300  0.66666700  0.75000000  1.0
  Au  Au7  1  0.66666700  0.33333300  0.25000000  1.0
Get direct link