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HEAS Data Platform · Materials Science Database

Pm2TlO4

Alexandria ALEX

Alex-ID: agm096155462 · Space group: C2 (#5)

Basic Information

Formula
Pm2TlO4
Alex-ID
agm096155462
Elements
3
Sites
7
Space group
C2 (#5)
Crystal system
monoclinic
Volume
131.00
ų
Cell a
3.6284
Å
Cell b
6.3744
Å
Cell c
6.2293
Å
α angle
107.90
°
β angle
90.05
°
γ angle
106.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2TlO4
Pm
2.00 · 28.6%
Tl
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
-2.8342
eV/atom
Corrected total energy
-51.5397
eV
Raw total energy
-48.7305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_157_spg12

Decomposition

Tl4O3 Pm2O3 Tl2O3

Computed at

2025-04-12 07:19:50

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: agm096155462).

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 agm096155462
data_agm096155462
_cell_length_a     3.62842
_cell_length_b     6.37441
_cell_length_c     6.22926
_cell_angle_alpha  107.90077
_cell_angle_beta   90.04904
_cell_angle_gamma  106.29235
_cell_volume       130.99688
_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 0.00350 0.05620 0.05206 1.00000
  Pm2 Pm 0.44805 0.94362 0.51923 1.00000
  Tl1 Tl 0.13881 0.49948 0.78611 1.00000
  O1 O 0.39341 0.83381 0.12423 1.00000
  O2 O 0.87463 0.78797 0.67182 1.00000
  O3 O 0.05776 0.16636 0.44703 1.00000
  O4 O 0.58384 0.21255 0.89951 1.00000
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