Navigation

HEAS Data Platform · Materials Science Database

Cr2TePbO8

Alexandria ALEX

Alex-ID: agm004878024 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Cr2TePbO8
Alex-ID
agm004878024
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
141.53
ų
Cell a
4.6788
Å
Cell b
4.6780
Å
Cell c
6.4680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2TePbO8
Cr
2.00 · 16.7%
Te
1.00 · 8.3%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-1.7801
eV/atom
Corrected total energy
-87.1239
eV
Raw total energy
-77.4796
eV

Electronic Structure

Indirect band gap
0.4381
eV
Direct band gap
0.5076
eV
DOS at Fermi level
-0.0322
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Te(PbO3)2 CrPbO4 Cr2TeO6

Computed at

2023-01-06 05:19:20.845836

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: agm004878024).

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 agm004878024
data_agm004878024
_cell_length_a     4.67884
_cell_length_b     4.67801
_cell_length_c     6.46803
_cell_angle_alpha  89.99962
_cell_angle_beta   89.99875
_cell_angle_gamma  91.41462
_cell_volume       141.52673
_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
  Cr1 Cr 0.49998 0.49999 0.75542 1.00000
  Cr2 Cr 0.50002 0.50001 0.24458 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.19668 0.80290 0.22393 1.00000
  O2 O 0.69942 0.69983 1.00000 1.00000
  O3 O 0.80329 0.19711 0.22393 1.00000
  O4 O 0.80332 0.19710 0.77607 1.00000
  O5 O 0.30058 0.30017 0.00000 1.00000
  O6 O 0.19671 0.80289 0.77607 1.00000
  O7 O 0.67930 0.67969 0.49999 1.00000
  O8 O 0.32070 0.32031 0.50001 1.00000
Get direct link