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CeTl(PO3)2

Alexandria ALEX

Alex-ID: agm004945488 · Space group: C2/c (#15)

Basic Information

Formula
CeTl(PO3)2
Alex-ID
agm004945488
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
391.20
ų
Cell a
6.9631
Å
Cell b
6.9631
Å
Cell c
11.0851
Å
α angle
110.78
°
β angle
110.78
°
γ angle
110.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTl(PO3)2
Ce
2.00 · 10.0%
Tl
2.00 · 10.0%
P
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-2.7249
eV/atom
Corrected total energy
-152.2367
eV
Raw total energy
-143.8092
eV

Electronic Structure

Indirect band gap
0.1924
eV
Direct band gap
0.1977
eV
DOS at Fermi level
6.2888
Total magnetisation
1.9478
μB

Additional Information

Prototype ID

ABC2D6_1864_spg15

Decomposition

Tl3PO4 TlP5 TlPO3 CePO4

Computed at

2022-07-31 04:38:08.184680

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: agm004945488).

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 agm004945488
data_agm004945488
_cell_length_a     6.96313
_cell_length_b     6.96313
_cell_length_c     11.08515
_cell_angle_alpha  110.78448
_cell_angle_beta   110.78448
_cell_angle_gamma  110.98149
_cell_volume       391.19606
_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
  Ce1 Ce 0.59353 0.40647 0.25000 1.00000
  Ce2 Ce 0.40647 0.59353 0.75000 1.00000
  Tl1 Tl 0.18142 0.81858 0.25000 1.00000
  Tl2 Tl 0.81858 0.18142 0.75000 1.00000
  P1 P 0.28958 0.06719 0.81157 1.00000
  P2 P 0.93281 0.71042 0.68843 1.00000
  P3 P 0.71042 0.93281 0.18843 1.00000
  P4 P 0.06719 0.28958 0.31157 1.00000
  O1 O 0.97139 0.44961 0.28342 1.00000
  O2 O 0.55039 0.02861 0.21658 1.00000
  O3 O 0.02861 0.55039 0.71658 1.00000
  O4 O 0.44961 0.97139 0.78342 1.00000
  O5 O 0.21813 0.26488 0.24013 1.00000
  O6 O 0.73512 0.78187 0.25987 1.00000
  O7 O 0.78187 0.73512 0.75987 1.00000
  O8 O 0.26488 0.21813 0.74013 1.00000
  O9 O 0.20876 0.37916 0.48276 1.00000
  O10 O 0.62084 0.79124 0.01724 1.00000
  O11 O 0.79124 0.62084 0.51724 1.00000
  O12 O 0.37916 0.20876 0.98276 1.00000
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