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Tb3TcC4

Alexandria ALEX

Alex-ID: agm003550583 · Space group: Immm (#71)

Basic Information

Formula
Tb3TcC4
Alex-ID
agm003550583
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
114.62
ų
Cell a
3.6758
Å
Cell b
4.6498
Å
Cell c
7.3313
Å
α angle
108.47
°
β angle
104.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3TcC4
Tb
3.00 · 37.5%
Tc
1.00 · 12.5%
C
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.2389
eV/atom
Corrected total energy
-63.0695
eV
Raw total energy
-63.0695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
2.9332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_0_spg71

Decomposition

Tb2TcC2 Tb4C7 Tb2Tc2C3

Computed at

2022-03-22 08:41:14.586864

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: agm003550583).

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 agm003550583
data_agm003550583
_cell_length_a     3.67579
_cell_length_b     4.64984
_cell_length_c     7.33127
_cell_angle_alpha  108.47004
_cell_angle_beta   104.51847
_cell_angle_gamma  90.00000
_cell_volume       114.62377
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.18564 0.18561 0.37128 1.00000
  Tb3 Tb 0.81436 0.81439 0.62872 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  C1 C 0.37508 0.52814 0.75016 1.00000
  C2 C 0.62492 0.47186 0.24984 1.00000
  C3 C 0.62475 0.77787 0.24950 1.00000
  C4 C 0.37525 0.22213 0.75050 1.00000
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