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NbTl2PO6

Alexandria ALEX

Alex-ID: agm005266320 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
NbTl2PO6
Alex-ID
agm005266320
Elements
4
Sites
60
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,049.19
ų
Cell a
16.1657
Å
Cell b
16.1657
Å
Cell c
16.1657
Å
α angle
31.92
°
β angle
31.92
°
γ angle
31.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTl2PO6
Nb
6.00 · 10.0%
Tl
12.00 · 20.0%
P
6.00 · 10.0%
O
36.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4275
eV/atom
Corrected total energy
-445.4202
eV
Raw total energy
-420.1377
eV

Electronic Structure

Indirect band gap
2.9505
eV
Direct band gap
3.0203
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_151_spg148

Decomposition

NbTl2PO6

Computed at

2023-04-17 06:26:05.040286

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: agm005266320).

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 agm005266320
data_agm005266320
_cell_length_a     16.16571
_cell_length_b     16.16571
_cell_length_c     16.16571
_cell_angle_alpha  31.91971
_cell_angle_beta   31.91971
_cell_angle_gamma  31.91971
_cell_volume       1049.18657
_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
  Nb1 Nb 0.00445 0.24269 0.49187 1.00000
  Nb2 Nb 0.75731 0.50813 0.99555 1.00000
  Nb3 Nb 0.99555 0.75731 0.50813 1.00000
  Nb4 Nb 0.49187 0.00445 0.24269 1.00000
  Nb5 Nb 0.50813 0.99555 0.75731 1.00000
  Nb6 Nb 0.24269 0.49187 0.00445 1.00000
  Tl1 Tl 0.66128 0.10851 0.31873 1.00000
  Tl2 Tl 0.40218 0.81777 0.19726 1.00000
  Tl3 Tl 0.80274 0.59782 0.18223 1.00000
  Tl4 Tl 0.18223 0.80274 0.59782 1.00000
  Tl5 Tl 0.10851 0.31873 0.66128 1.00000
  Tl6 Tl 0.19726 0.40218 0.81777 1.00000
  Tl7 Tl 0.31873 0.66128 0.10851 1.00000
  Tl8 Tl 0.81777 0.19726 0.40218 1.00000
  Tl9 Tl 0.33872 0.89149 0.68127 1.00000
  Tl10 Tl 0.68127 0.33872 0.89149 1.00000
  Tl11 Tl 0.89149 0.68127 0.33872 1.00000
  Tl12 Tl 0.59782 0.18223 0.80274 1.00000
  P1 P 0.41792 0.41792 0.41792 1.00000
  P2 P 0.30508 0.30508 0.30508 1.00000
  P3 P 0.08309 0.08309 0.08309 1.00000
  P4 P 0.58208 0.58208 0.58208 1.00000
  P5 P 0.91691 0.91691 0.91691 1.00000
  P6 P 0.69492 0.69492 0.69492 1.00000
  O1 O 0.94350 0.57425 0.75829 1.00000
  O2 O 0.66111 0.66111 0.66111 1.00000
  O3 O 0.42575 0.24171 0.05650 1.00000
  O4 O 0.30311 0.45586 0.12325 1.00000
  O5 O 0.54920 0.54920 0.54920 1.00000
  O6 O 0.12325 0.30311 0.45586 1.00000
  O7 O 0.52887 0.89457 0.20619 1.00000
  O8 O 0.22826 0.54847 0.43610 1.00000
  O9 O 0.10543 0.79381 0.47113 1.00000
  O10 O 0.88370 0.88370 0.88370 1.00000
  O11 O 0.75829 0.94350 0.57425 1.00000
  O12 O 0.24507 0.04428 0.92145 1.00000
  O13 O 0.20619 0.52887 0.89457 1.00000
  O14 O 0.54847 0.43610 0.22826 1.00000
  O15 O 0.11630 0.11630 0.11630 1.00000
  O16 O 0.45153 0.56390 0.77174 1.00000
  O17 O 0.75493 0.95572 0.07855 1.00000
  O18 O 0.45586 0.12325 0.30311 1.00000
  O19 O 0.43610 0.22826 0.54847 1.00000
  O20 O 0.56390 0.77174 0.45153 1.00000
  O21 O 0.95572 0.07855 0.75493 1.00000
  O22 O 0.33889 0.33889 0.33889 1.00000
  O23 O 0.24171 0.05650 0.42575 1.00000
  O24 O 0.92145 0.24507 0.04428 1.00000
  O25 O 0.87675 0.69689 0.54414 1.00000
  O26 O 0.05650 0.42575 0.24171 1.00000
  O27 O 0.77174 0.45153 0.56390 1.00000
  O28 O 0.54414 0.87675 0.69689 1.00000
  O29 O 0.57425 0.75829 0.94350 1.00000
  O30 O 0.79381 0.47113 0.10543 1.00000
  O31 O 0.69689 0.54414 0.87675 1.00000
  O32 O 0.47113 0.10543 0.79381 1.00000
  O33 O 0.04428 0.92145 0.24507 1.00000
  O34 O 0.45080 0.45080 0.45080 1.00000
  O35 O 0.89457 0.20619 0.52887 1.00000
  O36 O 0.07855 0.75493 0.95572 1.00000
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