Ti3P
传统材料 TRAMP-ID: mp-31214 · Space group: P4_2/n (#86)
Basic Information
Formula
Ti3P
MP-ID
mp-31214
Elements
2
Sites
32
Density
4.7191
g/cm³
Volume
491.43
ų
Cell a
4.9752
Å
Cell b
9.9387
Å
Cell c
9.9387
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/n
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 26.90 | 3.3146 | 2.4 | (1,2,1) |
| 28.40 | 3.1429 | 1.5 | (0,3,1) |
| 32.47 | 2.7575 | 8.1 | (1,3,0) |
| 33.73 | 2.6571 | 23.1 | (1,3,1) |
| 36.11 | 2.4876 | 1.5 | (2,0,0) |
| 37.26 | 2.4131 | 1.7 | (2,1,0) |
| 37.29 | 2.4112 | 100.0 | (1,3,2) |
| 38.39 | 2.3450 | 64.4 | (2,1,1) |
| 38.43 | 2.3426 | 42.8 | (0,3,3) |
| 40.56 | 2.2244 | 16.9 | (2,2,0) |
| 40.58 | 2.2229 | 14.7 | (1,4,0) |
| 40.59 | 2.2224 | 49.2 | (0,4,2) |
| 41.60 | 2.1707 | 9.7 | (2,2,1) |
| 41.63 | 2.1693 | 81.1 | (1,4,1) |
| 42.66 | 2.1194 | 12.0 | (1,3,3) |
| 44.63 | 2.0303 | 32.0 | (2,2,2) |
| 44.66 | 2.0291 | 14.6 | (1,4,2) |
| 45.60 | 1.9892 | 9.7 | (2,3,0) |
| 46.56 | 1.9505 | 32.6 | (2,3,1) |
| 46.60 | 1.9491 | 28.2 | (0,5,1) |
| 50.27 | 1.8148 | 11.4 | (1,5,1) |
| 52.02 | 1.7580 | 4.0 | (2,4,0) |
| 52.89 | 1.7311 | 1.1 | (2,4,1) |
| 52.91 | 1.7304 | 1.1 | (1,5,2) |
Energy Properties
Formation Energy/atom
-0.90665
eV/atom
Energy/atom
-12.86048
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.8605
eV/atom
Volume/atom
15.36
ų
c/a Ratio
1.9977
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.886
Family
Ti-based Alloy
Matrix Element
Ti · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31214
Reference Citation
The crystal structure and related material properties of Ti3P were obtained from the Materials Project database (MP-ID: mp-31214, 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_Ti3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97516196
_cell_length_b 9.93869416
_cell_length_c 9.93869416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3P
_chemical_formula_sum 'Ti24 P8'
_cell_volume 491.43476537
_cell_formula_units_Z 8
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 0.53154537 0.11035523 0.22155339 1.0
Ti Ti1 1 0.03154537 0.77844661 0.61035523 1.0
Ti Ti2 1 0.03154537 0.72155339 0.88964477 1.0
Ti Ti3 1 0.53154537 0.38964477 0.27844661 1.0
Ti Ti4 1 0.46845463 0.88964477 0.77844661 1.0
Ti Ti5 1 0.96845463 0.22155339 0.38964477 1.0
Ti Ti6 1 0.96845463 0.27844661 0.11035523 1.0
Ti Ti7 1 0.46845463 0.61035523 0.72155339 1.0
Ti Ti8 1 0.26002030 0.53365515 0.06879980 1.0
Ti Ti9 1 0.76002030 0.93120020 0.03365515 1.0
Ti Ti10 1 0.76002030 0.56879980 0.46634485 1.0
Ti Ti11 1 0.26002030 0.96634485 0.43120020 1.0
Ti Ti12 1 0.73997970 0.46634485 0.93120020 1.0
Ti Ti13 1 0.23997970 0.06879980 0.96634485 1.0
Ti Ti14 1 0.23997970 0.43120020 0.53365515 1.0
Ti Ti15 1 0.73997970 0.03365515 0.56879980 1.0
Ti Ti16 1 0.78500170 0.64310223 0.16685062 1.0
Ti Ti17 1 0.28500170 0.83314938 0.14310223 1.0
Ti Ti18 1 0.28500170 0.66685062 0.35689777 1.0
Ti Ti19 1 0.78500170 0.85689777 0.33314938 1.0
Ti Ti20 1 0.21499830 0.35689777 0.83314938 1.0
Ti Ti21 1 0.71499830 0.16685062 0.85689777 1.0
Ti Ti22 1 0.71499830 0.33314938 0.64310223 1.0
Ti Ti23 1 0.21499830 0.14310223 0.66685062 1.0
P P24 1 0.96361761 0.54341920 0.70863877 1.0
P P25 1 0.46361761 0.29136123 0.04341920 1.0
P P26 1 0.46361761 0.20863877 0.45658080 1.0
P P27 1 0.96361761 0.95658080 0.79136123 1.0
P P28 1 0.03638239 0.45658080 0.29136123 1.0
P P29 1 0.53638239 0.70863877 0.95658080 1.0
P P30 1 0.53638239 0.79136123 0.54341920 1.0
P P31 1 0.03638239 0.04341920 0.20863877 1.0
