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TbCO4

Alexandria ALEX

Alex-ID: agm003733652 · Space group: P2_1/m (#11)

Basic Information

Formula
TbCO4
Alex-ID
agm003733652
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
194.64
ų
Cell a
4.5444
Å
Cell b
6.3799
Å
Cell c
6.7626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCO4
Tb
2.00 · 16.7%
C
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-2.4857
eV/atom
Corrected total energy
-97.2068
eV
Raw total energy
-91.5885
eV

Electronic Structure

Indirect band gap
0.2862
eV
Direct band gap
0.4617
eV
DOS at Fermi level
1.1896
Total magnetisation
1.9838
μB

Additional Information

Prototype ID

ABC4_1367_spg11

Decomposition

Tb(CO3)2 TbO2

Computed at

2022-04-18 09:07:14.717970

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: agm003733652).

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 agm003733652
data_agm003733652
_cell_length_a     4.54439
_cell_length_b     6.37992
_cell_length_c     6.76263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.90805
_cell_volume       194.64423
_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 0.04044 0.66580 0.75000 1.00000
  Tb2 Tb 0.95956 0.33420 0.25000 1.00000
  C1 C 0.05997 0.20897 0.75000 1.00000
  C2 C 0.94003 0.79103 0.25000 1.00000
  O1 O 0.53967 0.63944 0.75000 1.00000
  O2 O 0.46033 0.36056 0.25000 1.00000
  O3 O 0.11752 0.02096 0.75000 1.00000
  O4 O 0.88248 0.97904 0.25000 1.00000
  O5 O 0.97005 0.68278 0.08816 1.00000
  O6 O 0.02995 0.31722 0.58816 1.00000
  O7 O 0.97005 0.68278 0.41184 1.00000
  O8 O 0.02995 0.31722 0.91184 1.00000
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