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CaYTl(PO4)2

Alexandria ALEX

Alex-ID: agm010928663 · Space group: P6_2 (#171)

Alexandria Database API

Basic Information

Formula
CaYTl(PO4)2
Alex-ID
agm010928663
Elements
5
Sites
39
Space group
P6_2 (#171)
Crystal system
hexagonal
Volume
549.22
ų
Cell a
7.0315
Å
Cell b
7.0315
Å
Cell c
12.8266
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYTl(PO4)2
Ca
3.00 · 7.7%
Y
3.00 · 7.7%
Tl
3.00 · 7.7%
P
6.00 · 15.4%
O
24.00 · 61.5%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-3.1053
eV/atom
Corrected total energy
-305.0578
eV
Raw total energy
-288.2028
eV

Electronic Structure

Indirect band gap
3.5492
eV
Direct band gap
3.6437
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E8_12_spg172

Decomposition

Tl3PO4 YPO4 Ca3(PO4)2

Computed at

2024-12-11 19:02:02

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: agm010928663).

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 agm010928663
data_agm010928663
_cell_length_a     7.03154
_cell_length_b     7.03154
_cell_length_c     12.82663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       549.21699
_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
  Ca1 Ca 0.50000 0.00000 0.41185 1.00000
  Ca2 Ca 0.50000 0.50000 0.74519 1.00000
  Ca3 Ca 0.00000 0.50000 0.07852 1.00000
  Y1 Y 0.50000 0.00000 0.91629 1.00000
  Y2 Y 0.50000 0.50000 0.24962 1.00000
  Y3 Y 0.00000 0.50000 0.58295 1.00000
  Tl1 Tl 0.00000 0.00000 0.15669 1.00000
  Tl2 Tl 0.00000 0.00000 0.49002 1.00000
  Tl3 Tl 0.00000 0.00000 0.82336 1.00000
  P1 P 0.50000 0.00000 0.15835 1.00000
  P2 P 0.50000 0.00000 0.67218 1.00000
  P3 P 0.50000 0.50000 0.00551 1.00000
  P4 P 0.50000 0.50000 0.49168 1.00000
  P5 P 0.00000 0.50000 0.33884 1.00000
  P6 P 0.00000 0.50000 0.82502 1.00000
  O1 O 0.13535 0.69629 0.41440 1.00000
  O2 O 0.14287 0.69783 0.89722 1.00000
  O3 O 0.30281 0.86667 0.08339 1.00000
  O4 O 0.30100 0.85720 0.60065 1.00000
  O5 O 0.14280 0.44380 0.26732 1.00000
  O6 O 0.13333 0.43613 0.75006 1.00000
  O7 O 0.30217 0.44504 0.56389 1.00000
  O8 O 0.30371 0.43906 0.08107 1.00000
  O9 O 0.55496 0.85713 0.23055 1.00000
  O10 O 0.56094 0.86465 0.74773 1.00000
  O11 O 0.56387 0.69719 0.41672 1.00000
  O12 O 0.55620 0.69900 0.93399 1.00000
  O13 O 0.43613 0.30281 0.41672 1.00000
  O14 O 0.44380 0.30100 0.93399 1.00000
  O15 O 0.44504 0.14287 0.23055 1.00000
  O16 O 0.43906 0.13535 0.74773 1.00000
  O17 O 0.69629 0.56094 0.08107 1.00000
  O18 O 0.69783 0.55496 0.56389 1.00000
  O19 O 0.85720 0.55620 0.26732 1.00000
  O20 O 0.86667 0.56387 0.75006 1.00000
  O21 O 0.69719 0.13333 0.08339 1.00000
  O22 O 0.69900 0.14280 0.60065 1.00000
  O23 O 0.86465 0.30371 0.41440 1.00000
  O24 O 0.85713 0.30217 0.89722 1.00000
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