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PmTlCuO3

Alexandria ALEX

Alex-ID: agm005029862 · Space group: C2/m (#12)

Basic Information

Formula
PmTlCuO3
Alex-ID
agm005029862
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.99
ų
Cell a
3.9276
Å
Cell b
6.7680
Å
Cell c
7.8470
Å
α angle
104.15
°
β angle
90.00
°
γ angle
106.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTlCuO3
Pm
2.00 · 16.7%
Tl
2.00 · 16.7%
Cu
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-2.0613
eV/atom
Corrected total energy
-77.0383
eV
Raw total energy
-72.8245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
2.5343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_53_spg12

Decomposition

Pm(CuO2)2 Tl(CuO)2 Tl2O Pm2O3

Computed at

2022-07-09 10:44:02.626494

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: agm005029862).

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 agm005029862
data_agm005029862
_cell_length_a     3.92762
_cell_length_b     6.76803
_cell_length_c     7.84696
_cell_angle_alpha  104.15074
_cell_angle_beta   90.00000
_cell_angle_gamma  106.86750
_cell_volume       192.99213
_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 0.64947 0.29894 0.57831 1.00000
  Pm2 Pm 0.35053 0.70106 0.42169 1.00000
  Tl1 Tl 0.35389 0.70778 0.91451 1.00000
  Tl2 Tl 0.64611 0.29222 0.08549 1.00000
  Cu1 Cu 0.00788 0.01576 0.29531 1.00000
  Cu2 Cu 0.99212 0.98424 0.70469 1.00000
  O1 O 0.85292 0.70585 0.24984 1.00000
  O2 O 0.83532 0.67064 0.62793 1.00000
  O3 O 0.50951 0.01901 0.31395 1.00000
  O4 O 0.16468 0.32936 0.37207 1.00000
  O5 O 0.49049 0.98099 0.68605 1.00000
  O6 O 0.14708 0.29415 0.75016 1.00000
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