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TlCrPO4

Alexandria ALEX

Alex-ID: agm005050737 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TlCrPO4
Alex-ID
agm005050737
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
222.35
ų
Cell a
5.4049
Å
Cell b
5.6619
Å
Cell c
7.5961
Å
α angle
90.00
°
β angle
106.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCrPO4
Tl
2.00 · 14.3%
Cr
2.00 · 14.3%
P
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-2.1631
eV/atom
Corrected total energy
-104.7488
eV
Raw total energy
-95.1045
eV

Electronic Structure

Indirect band gap
2.0857
eV
Direct band gap
2.1219
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD4_801_spg11

Decomposition

Tl3PO4 Cr3(PO4)2

Computed at

2022-07-16 06:48:16.862544

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: agm005050737).

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 agm005050737
data_agm005050737
_cell_length_a     5.40492
_cell_length_b     5.66188
_cell_length_c     7.59612
_cell_angle_alpha  90.00000
_cell_angle_beta   106.95721
_cell_angle_gamma  90.00000
_cell_volume       222.34979
_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
  Tl1 Tl 0.69527 0.75000 0.90753 1.00000
  Tl2 Tl 0.30473 0.25000 0.09247 1.00000
  Cr1 Cr 0.76483 0.75000 0.45095 1.00000
  Cr2 Cr 0.23517 0.25000 0.54905 1.00000
  P1 P 0.24094 0.75000 0.35176 1.00000
  P2 P 0.75906 0.25000 0.64824 1.00000
  O1 O 0.94057 0.46894 0.67250 1.00000
  O2 O 0.05943 0.96894 0.32750 1.00000
  O3 O 0.05943 0.53106 0.32750 1.00000
  O4 O 0.94057 0.03106 0.67250 1.00000
  O5 O 0.41347 0.75000 0.21786 1.00000
  O6 O 0.58653 0.25000 0.78214 1.00000
  O7 O 0.44444 0.75000 0.54714 1.00000
  O8 O 0.55556 0.25000 0.45286 1.00000
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