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TbCr2

Alexandria ALEX

Alex-ID: agm002145148 · Space group: Fd-3m (#227)

Basic Information

Formula
TbCr2
Alex-ID
agm002145148
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
99.90
ų
Cell a
5.2084
Å
Cell b
5.2084
Å
Cell c
5.2084
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCr2
Cr
4.00 · 66.7%
Tb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3771
eV/atom
Formation energy
0.3771
eV/atom
Corrected total energy
-45.4957
eV
Raw total energy
-45.4957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
10.4287
Total magnetisation
0.8310
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Cr Tb

Computed at

2018-05-23 09:57:14

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: agm002145148).

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 agm002145148
data_agm002145148
_cell_length_a     5.20836
_cell_length_b     5.20836
_cell_length_c     5.20836
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       99.90496
_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 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  Tb1 Tb 0.37500 0.87500 0.87500 1.00000
  Tb2 Tb 0.62500 0.12500 0.12500 1.00000
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