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TiPO4

Elasticity Data ELA

MP-ID: mp-5839 · Space group: Cmcm (#63)

Basic Information

Formula
TiPO4
MP-ID
mp-5839
Elements
3
Sites
12
Density
3.3866
g/cm³
Volume
140.07
ų
Cell a
4.8126
Å
Cell b
4.8126
Å
Cell c
6.5907
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
113.42
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.11 4.4162 41.8 (1,0,0)
22.10 4.0227 17.1 (1,-1,0)
24.26 3.6688 81.9 (1,0,1)
25.95 3.4337 47.2 (1,-1,1)
33.94 2.6417 33.3 (1,1,0)
33.94 2.6411 100.0 (1,0,2)
37.61 2.3914 38.4 (2,-1,0)
40.87 2.2081 3.3 (2,0,0)
43.21 2.0937 1.1 (2,0,1)
43.93 2.0612 26.0 (1,1,2)
45.07 2.0114 11.1 (2,-2,0)
46.95 1.9355 1.4 (2,-1,2)
47.14 1.9281 9.4 (1,-1,3)
49.70 1.8344 25.7 (2,0,2)
53.25 1.7204 3.3 (2,1,0)
53.36 1.7168 16.0 (2,-2,2)
55.18 1.6646 5.8 (2,1,1)
55.79 1.6477 14.1 (0,0,4)
56.92 1.6178 4.7 (2,-1,3)
57.60 1.6003 3.1 (3,-1,0)
59.34 1.5574 1.2 (2,0,3)
59.44 1.5551 6.9 (3,-1,1)
59.92 1.5437 3.0 (1,0,4)
60.11 1.5393 5.1 (3,-2,0)
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Energy Properties

Formation Energy/atom
-2.95646
eV/atom
Energy/atom
-8.47360
eV/atom
Energy above Hull
0.0718
eV/atom
Uncorrected Energy
-8.0156
eV/atom
Volume/atom
11.67
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.058
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9994
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.014270
μB/ų

Elastic Properties

KVRH
102.750
GPa
GVRH
63.424
GPa
Young's Modulus E
157.803
GPa
Poisson Ratio ν
0.244
Pugh Ratio K/G
1.620
Vickers Hardness Est.
9.888
GPa
Ductility
Ductile
Anisotropy
0.534
Lame λ
60.467
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.167

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5340
Homogeneous Poisson ν
0.2440
Debye Temperature
768.0
K
Sound Velocity
4,801.1
m/s
Homogeneity
0.2440

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5839
Reference Citation

The crystal structure and related material properties of TiPO4 were obtained from the Materials Project database (MP-ID: mp-5839, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_TiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81255248
_cell_length_b   4.81255248
_cell_length_c   6.59065200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.41501643
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPO4
_chemical_formula_sum   'Ti2 P2 O8'
_cell_volume   140.07371499
_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
  Ti  Ti0  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.00000000  1.0
  P  P2  1  0.65416700  0.34583300  0.25000000  1.0
  P  P3  1  0.34583300  0.65416700  0.75000000  1.0
  O  O4  1  0.23818300  0.76181700  0.55797700  1.0
  O  O5  1  0.76181700  0.23818300  0.05797700  1.0
  O  O6  1  0.76181700  0.23818300  0.44202300  1.0
  O  O7  1  0.23818300  0.76181700  0.94202300  1.0
  O  O8  1  0.70139200  0.78780800  0.75000000  1.0
  O  O9  1  0.29860800  0.21219200  0.25000000  1.0
  O  O10  1  0.78780800  0.70139200  0.25000000  1.0
  O  O11  1  0.21219200  0.29860800  0.75000000  1.0
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