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LaZrTaBi2O9

Alexandria ALEX

Alex-ID: agm010946799 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LaZrTaBi2O9
Alex-ID
agm010946799
Elements
5
Sites
28
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
417.67
ų
Cell a
5.6510
Å
Cell b
5.6189
Å
Cell c
13.4353
Å
α angle
78.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZrTaBi2O9
La
2.00 · 7.1%
Zr
2.00 · 7.1%
Ta
2.00 · 7.1%
Bi
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0049
eV/atom
Corrected total energy
-239.5657
eV
Raw total energy
-226.9245
eV

Electronic Structure

Indirect band gap
3.0766
eV
Direct band gap
3.0803
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E9_11_spg4

Decomposition

LaZrTaBi2O9

Computed at

2024-10-31 23:00:54.280352

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: agm010946799).

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 agm010946799
data_agm010946799
_cell_length_a     5.65097
_cell_length_b     5.61893
_cell_length_c     13.43527
_cell_angle_alpha  78.25195
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.66574
_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
  La1 La 0.00071 0.25122 0.49957 1.00000
  La2 La 0.50071 0.74878 0.50043 1.00000
  Zr1 Zr 0.02865 0.83499 0.32847 1.00000
  Zr2 Zr 0.52865 0.16501 0.67153 1.00000
  Ta1 Ta 0.03200 0.66938 0.66764 1.00000
  Ta2 Ta 0.53200 0.33062 0.33236 1.00000
  Bi1 Bi 0.92437 0.41024 0.09695 1.00000
  Bi2 Bi 0.90916 0.01156 0.90344 1.00000
  Bi3 Bi 0.42437 0.58976 0.90305 1.00000
  Bi4 Bi 0.40916 0.98844 0.09656 1.00000
  O1 O 0.20253 0.76665 0.00075 1.00000
  O2 O 0.20494 0.27474 0.99894 1.00000
  O3 O 0.70253 0.23335 0.99925 1.00000
  O4 O 0.70494 0.72526 0.00106 1.00000
  O5 O 0.05628 0.67218 0.50099 1.00000
  O6 O 0.55628 0.32782 0.49901 1.00000
  O7 O 0.33636 0.61522 0.33174 1.00000
  O8 O 0.32560 0.47272 0.66855 1.00000
  O9 O 0.83636 0.38478 0.66826 1.00000
  O10 O 0.82560 0.52728 0.33145 1.00000
  O11 O 0.27105 0.09032 0.37970 1.00000
  O12 O 0.25710 0.96409 0.61940 1.00000
  O13 O 0.77105 0.90968 0.62030 1.00000
  O14 O 0.75710 0.03591 0.38060 1.00000
  O15 O 0.04504 0.99912 0.18247 1.00000
  O16 O 0.03702 0.68889 0.80533 1.00000
  O17 O 0.54504 0.00088 0.81753 1.00000
  O18 O 0.53702 0.31111 0.19467 1.00000
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