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Tb3Ho5C

Alexandria ALEX

Alex-ID: agm072362575 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3Ho5C
Alex-ID
agm072362575
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
257.01
ų
Cell a
7.9955
Å
Cell b
7.9955
Å
Cell c
5.0427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
52.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho5C
Tb
3.00 · 33.3%
Ho
5.00 · 55.6%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.0384
eV/atom
Corrected total energy
-46.3594
eV
Raw total energy
-46.3594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
9.5258
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C5_1124_spg8

Decomposition

Tb2Ho7 Ho2C Tb2Ho

Computed at

2024-09-23 20:41:37.657431

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: agm072362575).

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 agm072362575
data_agm072362575
_cell_length_a     7.99545
_cell_length_b     7.99545
_cell_length_c     5.04270
_cell_angle_alpha  90.00226
_cell_angle_beta   90.00226
_cell_angle_gamma  52.87070
_cell_volume       257.01443
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.26306 0.26306 0.50014 1.00000
  Tb3 Tb 0.73694 0.73694 0.49986 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.11872 0.63960 0.00008 1.00000
  Ho3 Ho 0.88128 0.36040 0.99992 1.00000
  Ho4 Ho 0.63960 0.11872 0.00008 1.00000
  Ho5 Ho 0.36040 0.88128 0.99992 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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