Basic Information
Formula
TiPOs
MP-ID
mp-1095128
Elements
3
Sites
9
Density
10.7428
g/cm³
Volume
124.77
ų
Cell a
6.2323
Å
Cell b
6.2323
Å
Cell c
3.7094
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.42 | 5.3973 | 33.5 | (1,0,-1,0) |
| 23.99 | 3.7094 | 45.5 | (0,0,0,1) |
| 28.65 | 3.1161 | 48.7 | (2,-1,-1,0) |
| 29.21 | 3.0570 | 19.4 | (1,0,-1,1) |
| 33.20 | 2.6986 | 2.5 | (2,0,-2,0) |
| 37.70 | 2.3860 | 100.0 | (2,-1,-1,1) |
| 41.38 | 2.1822 | 38.6 | (2,0,-2,1) |
| 44.41 | 2.0400 | 20.3 | (2,1,-3,0) |
| 44.41 | 2.0400 | 40.6 | (3,-1,-2,0) |
| 49.12 | 1.8547 | 21.0 | (0,0,0,2) |
| 50.75 | 1.7991 | 7.3 | (3,0,-3,0) |
| 50.75 | 1.7991 | 3.6 | (3,-3,0,0) |
| 51.10 | 1.7875 | 51.8 | (3,-1,-2,1) |
| 52.15 | 1.7540 | 3.7 | (1,0,-1,2) |
| 56.88 | 1.6188 | 3.4 | (3,0,-3,1) |
| 56.88 | 1.6188 | 1.7 | (3,-3,0,1) |
| 57.86 | 1.5938 | 4.9 | (1,1,-2,2) |
| 57.86 | 1.5938 | 9.8 | (2,-1,-1,2) |
| 60.58 | 1.5285 | 1.1 | (2,0,-2,2) |
| 61.99 | 1.4969 | 1.1 | (3,1,-4,0) |
| 61.99 | 1.4969 | 1.1 | (4,-1,-3,0) |
| 61.99 | 1.4969 | 1.1 | (4,-3,-1,0) |
| 64.91 | 1.4365 | 1.1 | (2,2,-4,1) |
| 64.91 | 1.4365 | 2.2 | (4,-2,-2,1) |
Energy Properties
Formation Energy/atom
-0.90866
eV/atom
Energy/atom
-25.88368
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.8837
eV/atom
Volume/atom
13.86
ų
c/a Ratio
0.5952
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Ti · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.595
Family
Ti-rich Multi-Component
Matrix Element
Ti · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095128
Reference Citation
The crystal structure and related material properties of TiPOs were obtained from the Materials Project database (MP-ID: mp-1095128, 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_TiPOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23225102
_cell_length_b 6.23225102
_cell_length_c 3.70937449
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999023
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPOs
_chemical_formula_sum 'Ti3 P3 Os3'
_cell_volume 124.77317605
_cell_formula_units_Z 3
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 0.41699242 0.41699242 0.50000000 1.0
Ti Ti1 1 0.58300758 -0.00000000 0.50000000 1.0
Ti Ti2 1 -0.00000000 0.58300758 0.50000000 1.0
P P3 1 0.66666700 0.33333300 -0.00000000 1.0
P P4 1 0.33333300 0.66666700 0.00000000 1.0
P P5 1 0.00000000 0.00000000 0.50000000 1.0
Os Os6 1 0.74674223 0.74674223 0.00000000 1.0
Os Os7 1 0.25325777 0.00000000 -0.00000000 1.0
Os Os8 1 0.00000000 0.25325777 0.00000000 1.0
