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PmTlCdO4

Alexandria ALEX

Alex-ID: agm005059244 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PmTlCdO4
Alex-ID
agm005059244
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
235.21
ų
Cell a
6.0271
Å
Cell b
6.0271
Å
Cell c
7.2722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTlCdO4
Pm
2.00 · 14.3%
Tl
2.00 · 14.3%
Cd
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-2.0769
eV/atom
Corrected total energy
-84.8227
eV
Raw total energy
-79.2043
eV

Electronic Structure

Indirect band gap
0.4685
eV
Direct band gap
0.4685
eV
DOS at Fermi level
-0.0802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_30_spg63

Decomposition

Tl2CdO4 Pm2O3 CdO

Computed at

2022-07-15 20:29:56.342963

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: agm005059244).

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 agm005059244
data_agm005059244
_cell_length_a     6.02710
_cell_length_b     6.02710
_cell_length_c     7.27225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.08125
_cell_volume       235.20780
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.16058 0.83942 0.25000 1.00000
  Tl2 Tl 0.83942 0.16058 0.75000 1.00000
  Cd1 Cd 0.84107 0.15893 0.25000 1.00000
  Cd2 Cd 0.15893 0.84107 0.75000 1.00000
  O1 O 0.24720 0.25408 0.75000 1.00000
  O2 O 0.74592 0.75280 0.75000 1.00000
  O3 O 0.72632 0.27368 0.99733 1.00000
  O4 O 0.72632 0.27368 0.50267 1.00000
  O5 O 0.27368 0.72632 0.00267 1.00000
  O6 O 0.27368 0.72632 0.49733 1.00000
  O7 O 0.75280 0.74592 0.25000 1.00000
  O8 O 0.25408 0.24720 0.25000 1.00000
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