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Pm3Ti2O8

Alexandria ALEX

Alex-ID: agm005648070 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Pm3Ti2O8
Alex-ID
agm005648070
Elements
3
Sites
26
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
403.41
ų
Cell a
6.9910
Å
Cell b
7.2681
Å
Cell c
9.0553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ti2O8
Pm
6.00 · 23.1%
Ti
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
-3.5492
eV/atom
Corrected total energy
-231.6936
eV
Raw total energy
-220.4569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
8.0238
Total magnetisation
1.2287
μB

Additional Information

Prototype ID

A2B3C8_25_spg64

Decomposition

Pm2TiO5 TiO

Computed at

2023-06-16 04:25:56.614707

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648070).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005648070
data_agm005648070
_cell_length_a     6.99097
_cell_length_b     7.26814
_cell_length_c     9.05533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.74632
_cell_volume       403.40802
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.58854 0.67709 0.25000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.91146 0.32291 0.75000 1.00000
  Pm4 Pm 0.08854 0.67709 0.25000 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Pm6 Pm 0.41146 0.32291 0.75000 1.00000
  Ti1 Ti 0.60240 0.20479 0.11565 1.00000
  Ti2 Ti 0.89760 0.79521 0.61565 1.00000
  Ti3 Ti 0.10240 0.20479 0.38435 1.00000
  Ti4 Ti 0.39760 0.79521 0.88435 1.00000
  O1 O 0.60723 0.77287 0.99649 1.00000
  O2 O 0.66564 0.77287 0.50351 1.00000
  O3 O 0.01941 0.03882 0.74228 1.00000
  O4 O 0.77774 0.55547 0.73085 1.00000
  O5 O 0.48059 0.96118 0.24228 1.00000
  O6 O 0.72226 0.44453 0.23085 1.00000
  O7 O 0.10723 0.77287 0.50351 1.00000
  O8 O 0.83436 0.22713 0.00351 1.00000
  O9 O 0.16564 0.77287 0.99649 1.00000
  O10 O 0.89277 0.22713 0.49649 1.00000
  O11 O 0.98059 0.96118 0.25772 1.00000
  O12 O 0.51941 0.03882 0.75772 1.00000
  O13 O 0.22226 0.44453 0.26915 1.00000
  O14 O 0.27774 0.55547 0.76915 1.00000
  O15 O 0.33436 0.22713 0.49649 1.00000
  O16 O 0.39277 0.22713 0.00351 1.00000
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