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Li3TlPCO7

Alexandria ALEX

Alex-ID: agm005226407 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Li3TlPCO7
Alex-ID
agm005226407
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
325.41
ų
Cell a
6.9691
Å
Cell b
5.3454
Å
Cell c
8.7408
Å
α angle
92.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3TlPCO7
Li
6.00 · 23.1%
Tl
2.00 · 7.7%
P
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-2.1750
eV/atom
Corrected total energy
-171.4480
eV
Raw total energy
-161.6159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0841
eV
DOS at Fermi level
8.6144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E7_46_spg4

Decomposition

LiTl(CO3)2 Tl3PO4 Li3PO4

Computed at

2023-05-10 15:13:57.777702

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: agm005226407).

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 agm005226407
data_agm005226407
_cell_length_a     6.96911
_cell_length_b     5.34539
_cell_length_c     8.74076
_cell_angle_alpha  92.04639
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.40825
_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
  Li1 Li 0.50775 0.93270 0.99795 1.00000
  Li2 Li 0.15915 0.51294 0.18048 1.00000
  Li3 Li 0.52003 0.60865 0.46068 1.00000
  Li4 Li 0.02003 0.39135 0.53932 1.00000
  Li5 Li 0.65915 0.48706 0.81952 1.00000
  Li6 Li 0.00775 0.06730 0.00205 1.00000
  Tl1 Tl 0.75355 0.01222 0.30771 1.00000
  Tl2 Tl 0.25355 0.98778 0.69229 1.00000
  P1 P 0.24782 0.01864 0.29777 1.00000
  P2 P 0.74782 0.98136 0.70223 1.00000
  C1 C 0.72162 0.49204 0.13570 1.00000
  C2 C 0.22162 0.50796 0.86430 1.00000
  O1 O 0.68273 0.64557 0.03095 1.00000
  O2 O 0.80259 0.27868 0.09747 1.00000
  O3 O 0.08852 0.88047 0.19894 1.00000
  O4 O 0.42729 0.05537 0.19663 1.00000
  O5 O 0.68845 0.54226 0.28163 1.00000
  O6 O 0.17044 0.27574 0.35859 1.00000
  O7 O 0.30465 0.84235 0.43055 1.00000
  O8 O 0.80465 0.15765 0.56945 1.00000
  O9 O 0.67044 0.72426 0.64141 1.00000
  O10 O 0.18845 0.45774 0.71837 1.00000
  O11 O 0.92729 0.94463 0.80337 1.00000
  O12 O 0.58852 0.11953 0.80106 1.00000
  O13 O 0.30259 0.72132 0.90253 1.00000
  O14 O 0.18273 0.35443 0.96905 1.00000
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