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TbLuCr2O8

Alexandria ALEX

Alex-ID: agm078103418 · Space group: I-4m2 (#119)

Basic Information

Formula
TbLuCr2O8
Alex-ID
agm078103418
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
159.33
ų
Cell a
5.9361
Å
Cell b
5.9361
Å
Cell c
5.9361
Å
α angle
106.22
°
β angle
106.22
°
γ angle
116.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbLuCr2O8
Tb
1.00 · 8.3%
Lu
1.00 · 8.3%
Cr
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-2.7703
eV/atom
Corrected total energy
-101.3097
eV
Raw total energy
-91.6653
eV

Electronic Structure

Indirect band gap
0.5102
eV
Direct band gap
0.5102
eV
DOS at Fermi level
-0.0774
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_1478_spg119

Decomposition

TbCrO4 LuCrO3 Tb2Cr3O12 Lu3CrO6

Computed at

2025-03-08 19:19:46

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: agm078103418).

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 agm078103418
data_agm078103418
_cell_length_a     5.93606
_cell_length_b     5.93606
_cell_length_c     5.93606
_cell_angle_alpha  106.21506
_cell_angle_beta   106.21506
_cell_angle_gamma  116.20045
_cell_volume       159.33297
_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
  Tb1 Tb 0.25000 0.75000 0.50000 1.00000
  Lu1 Lu 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  O1 O 0.18184 0.36264 0.18079 1.00000
  O2 O 0.99895 0.81816 0.18079 1.00000
  O3 O 0.18184 0.00105 0.81921 1.00000
  O4 O 0.63736 0.81816 0.81921 1.00000
  O5 O 0.57332 0.88787 0.31454 1.00000
  O6 O 0.74122 0.42668 0.31454 1.00000
  O7 O 0.57332 0.25878 0.68546 1.00000
  O8 O 0.11213 0.42668 0.68546 1.00000
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