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Tb2MoC2

Alexandria ALEX

Alex-ID: agm003397809 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb2MoC2
Alex-ID
agm003397809
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
323.11
ų
Cell a
6.0504
Å
Cell b
6.4392
Å
Cell c
8.4076
Å
α angle
90.00
°
β angle
99.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2MoC2
Tb
8.00 · 40.0%
Mo
4.00 · 20.0%
C
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-0.1869
eV/atom
Corrected total energy
-157.9114
eV
Raw total energy
-157.9114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
11.9812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_174_spg14

Decomposition

Tb2Mo2C3 Tb2C

Computed at

2022-02-09 22:27:33.521330

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: agm003397809).

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 agm003397809
data_agm003397809
_cell_length_a     6.05041
_cell_length_b     6.43917
_cell_length_c     8.40757
_cell_angle_alpha  90.00000
_cell_angle_beta   99.44521
_cell_angle_gamma  90.00000
_cell_volume       323.11451
_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 0.52396 0.25890 0.04546 1.00000
  Tb2 Tb 0.02396 0.24110 0.04546 1.00000
  Tb3 Tb 0.97604 0.75890 0.95454 1.00000
  Tb4 Tb 0.47604 0.74110 0.95454 1.00000
  Tb5 Tb 0.90646 0.62198 0.32171 1.00000
  Tb6 Tb 0.40646 0.87802 0.32171 1.00000
  Tb7 Tb 0.59354 0.12198 0.67829 1.00000
  Tb8 Tb 0.09354 0.37802 0.67829 1.00000
  Mo1 Mo 0.36542 0.38646 0.37873 1.00000
  Mo2 Mo 0.63458 0.61354 0.62127 1.00000
  Mo3 Mo 0.86542 0.11354 0.37873 1.00000
  Mo4 Mo 0.13458 0.88646 0.62127 1.00000
  C1 C 0.74235 0.95183 0.15313 1.00000
  C2 C 0.24235 0.54817 0.15313 1.00000
  C3 C 0.75765 0.45183 0.84687 1.00000
  C4 C 0.25765 0.04817 0.84687 1.00000
  C5 C 0.71723 0.36403 0.47613 1.00000
  C6 C 0.21723 0.13597 0.47613 1.00000
  C7 C 0.78277 0.86403 0.52387 1.00000
  C8 C 0.28277 0.63597 0.52387 1.00000
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