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Si3Os

Traditional Materials TRA

MP-ID: mp-978508 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula
Si3Os
MP-ID
mp-978508
Elements
2
Sites
4
Density
8.3704
g/cm³
Volume
54.45
ų
Cell a
4.3059
Å
Cell b
4.3059
Å
Cell c
4.3059
Å
α Angle
122.19
°
β Angle
122.19
°
γ Angle
86.24
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
2θd (Å)Ihkl
25.67 3.4705 100.0 (1,0,0)
28.40 3.1429 19.5 (1,1,-1)
30.37 2.9433 33.1 (0,0,1)
42.06 2.1483 81.9 (1,1,0)
43.48 2.0812 37.2 (1,-1,1)
48.65 1.8715 18.6 (2,1,-1)
51.18 1.7849 32.2 (1,0,1)
52.75 1.7353 14.7 (2,0,0)
58.76 1.5715 7.6 (2,2,-2)
63.18 1.4716 12.3 (0,0,2)
67.28 1.3916 14.3 (2,1,0)
67.58 1.3862 7.1 (2,2,-1)
69.36 1.3549 6.5 (2,-1,1)
70.68 1.3328 6.2 (1,1,1)
71.70 1.3163 5.9 (1,-1,2)
75.86 1.2541 14.6 (3,1,-1)
78.84 1.2141 26.5 (2,0,1)
79.67 1.2035 4.5 (3,2,-2)
83.58 1.1568 4.0 (3,0,0)
85.52 1.1355 7.7 (1,0,2)
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Energy Properties

Formation Energy/atom
0.23498
eV/atom
Energy/atom
-19.59165
eV/atom
Energy above Hull
0.6088
eV/atom
Uncorrected Energy
-6.6043
eV/atom
Volume/atom
13.61
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Si · 0.750

Related Tasks

Related computation task IDs (5)
aaadmekt aaadtqhz aaadxzdy aaaeskxt aaafbrfz

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-978508
Reference Citation

The crystal structure and related material properties of Si3Os were obtained from the Materials Project database (MP-ID: mp-978508, 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_Si3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30588777
_cell_length_b   4.30588777
_cell_length_c   4.30588777
_cell_angle_alpha   122.19233041
_cell_angle_beta   122.19233041
_cell_angle_gamma   86.24294486
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3Os
_chemical_formula_sum   'Si3 Os1'
_cell_volume   54.45306975
_cell_formula_units_Z   1
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
  Si  Si0  1  0.75000000  0.25000000  0.50000000  1.0
  Si  Si1  1  0.25000000  0.75000000  0.50000000  1.0
  Si  Si2  1  0.50000000  0.50000000  0.00000000  1.0
  Os  Os3  1  0.00000000  0.00000000  0.00000000  1.0
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