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TiOs2

传统材料 TRA

MP-ID: mp-1101941 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
TiOs2
MP-ID
mp-1101941
Elements
2
Sites
12
Density
14.9080
g/cm³
Volume
190.84
ų
Cell a
5.1298
Å
Cell b
5.1298
Å
Cell c
8.3740
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
19.99 4.4425 17.1 (1,-1,0,0)
19.99 4.4425 34.2 (1,0,-1,0)
21.22 4.1870 34.7 (0,0,0,2)
22.66 3.9245 37.6 (1,0,-1,1)
29.31 3.0470 7.9 (1,0,-1,2)
34.98 2.5649 3.0 (2,-1,-1,0)
38.07 2.3635 32.7 (1,0,-1,3)
40.62 2.2213 4.0 (2,0,-2,0)
41.28 2.1872 73.6 (2,-1,-1,2)
42.09 2.1470 100.0 (2,0,-2,1)
43.21 2.0935 31.2 (0,0,0,4)
46.27 1.9622 18.2 (2,-2,0,2)
46.27 1.9622 36.4 (2,0,-2,2)
48.04 1.8938 17.5 (1,0,-1,4)
52.66 1.7381 10.9 (2,-2,0,3)
52.66 1.7381 21.9 (2,0,-2,3)
54.66 1.6791 9.9 (3,-1,-2,0)
54.66 1.6791 5.0 (2,1,-3,0)
55.84 1.6464 2.1 (3,-1,-2,1)
55.84 1.6464 1.0 (2,1,-3,1)
58.94 1.5671 1.9 (1,0,-1,5)
64.79 1.4389 5.7 (3,-1,-2,3)
64.79 1.4389 2.8 (2,1,-3,3)
67.04 1.3961 6.0 (3,-3,0,2)
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Energy Properties

Formation Energy/atom
-0.27983
eV/atom
Energy/atom
-39.91590
eV/atom
Energy above Hull
0.2730
eV/atom
Uncorrected Energy
-10.3151
eV/atom
Volume/atom
15.90
ų
c/a Ratio
1.6324

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Os · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Os · 0.667

Related Tasks

Related computation task IDs (2)
aaadvdco aaaeagqn

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1101941
Reference Citation

The crystal structure and related material properties of TiOs2 were obtained from the Materials Project database (MP-ID: mp-1101941, 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_TiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12980660
_cell_length_b   5.12980660
_cell_length_c   8.37397600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000768
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs2
_chemical_formula_sum   'Ti4 Os8'
_cell_volume   190.83775247
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.33333300  0.66666700  0.43086300  1.0
  Ti  Ti1  1  0.66666700  0.33333300  0.56913700  1.0
  Ti  Ti2  1  0.66666700  0.33333300  0.93086300  1.0
  Ti  Ti3  1  0.33333300  0.66666700  0.06913700  1.0
  Os  Os4  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os5  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os6  1  0.82648900  0.17351100  0.25000000  1.0
  Os  Os7  1  0.82648900  0.65297700  0.25000000  1.0
  Os  Os8  1  0.34702300  0.17351100  0.25000000  1.0
  Os  Os9  1  0.17351100  0.82648900  0.75000000  1.0
  Os  Os10  1  0.17351100  0.34702300  0.75000000  1.0
  Os  Os11  1  0.65297700  0.82648900  0.75000000  1.0
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