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Tb4CdRe

Alexandria ALEX

Alex-ID: agm005804725 · Space group: C2/c (#15)

Basic Information

Formula
Tb4CdRe
Alex-ID
agm005804725
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
337.31
ų
Cell a
6.2633
Å
Cell b
7.7999
Å
Cell c
7.7999
Å
α angle
112.40
°
β angle
99.24
°
γ angle
99.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CdRe
Tb
8.00 · 66.7%
Cd
2.00 · 16.7%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.1235
eV/atom
Corrected total energy
-65.2838
eV
Raw total energy
-65.2838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
10.3829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Tb2Cd Tb TbRe2

Computed at

2023-07-27 20:43:57.974544

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: agm005804725).

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 agm005804725
data_agm005804725
_cell_length_a     6.26327
_cell_length_b     7.79994
_cell_length_c     7.79995
_cell_angle_alpha  112.39538
_cell_angle_beta   99.24263
_cell_angle_gamma  99.24253
_cell_volume       337.30957
_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 0.89458 0.64183 0.80022 1.00000
  Tb2 Tb 0.04518 0.93572 0.27651 1.00000
  Tb3 Tb 0.60542 0.19978 0.35817 1.00000
  Tb4 Tb 0.45482 0.72349 0.06428 1.00000
  Tb5 Tb 0.54518 0.27651 0.93572 1.00000
  Tb6 Tb 0.39458 0.80022 0.64183 1.00000
  Tb7 Tb 0.95482 0.06428 0.72349 1.00000
  Tb8 Tb 0.10542 0.35817 0.19978 1.00000
  Cd1 Cd 0.75000 0.62549 0.37451 1.00000
  Cd2 Cd 0.25000 0.37451 0.62549 1.00000
  Re1 Re 0.25000 0.99929 0.00071 1.00000
  Re2 Re 0.75000 0.00071 0.99929 1.00000
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