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Tb3CdC

Alexandria ALEX

Alex-ID: agm069817536 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Tb3CdC
Alex-ID
agm069817536
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
486.80
ų
Cell a
3.6254
Å
Cell b
8.9525
Å
Cell c
14.9984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3CdC
Tb
12.00 · 60.0%
Cd
4.00 · 20.0%
C
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.2775
eV/atom
Corrected total energy
-101.7284
eV
Raw total energy
-101.7283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
18.7601
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

ABC3_178_spg62

Decomposition

TbCd Tb2C

Computed at

2025-03-14 11:29:48

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: agm069817536).

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 agm069817536
data_agm069817536
_cell_length_a     3.62544
_cell_length_b     8.95254
_cell_length_c     14.99841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       486.80096
_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 0.75000 0.22287 0.80324 1.00000
  Tb2 Tb 0.25000 0.68270 0.49933 1.00000
  Tb3 Tb 0.25000 0.02512 0.59803 1.00000
  Tb4 Tb 0.25000 0.52512 0.90197 1.00000
  Tb5 Tb 0.25000 0.18270 0.00067 1.00000
  Tb6 Tb 0.75000 0.47488 0.09803 1.00000
  Tb7 Tb 0.25000 0.27713 0.30324 1.00000
  Tb8 Tb 0.75000 0.97488 0.40197 1.00000
  Tb9 Tb 0.75000 0.31730 0.50067 1.00000
  Tb10 Tb 0.75000 0.72287 0.69676 1.00000
  Tb11 Tb 0.75000 0.81730 0.99933 1.00000
  Tb12 Tb 0.25000 0.77713 0.19676 1.00000
  Cd1 Cd 0.25000 0.92131 0.82930 1.00000
  Cd2 Cd 0.75000 0.07869 0.17070 1.00000
  Cd3 Cd 0.75000 0.57869 0.32930 1.00000
  Cd4 Cd 0.25000 0.42131 0.67070 1.00000
  C1 C 0.25000 0.65164 0.05317 1.00000
  C2 C 0.75000 0.34836 0.94683 1.00000
  C3 C 0.75000 0.84836 0.55317 1.00000
  C4 C 0.25000 0.15164 0.44683 1.00000
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