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Ho3TlC

Alexandria ALEX

Alex-ID: agm070534644 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ho3TlC
Alex-ID
agm070534644
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
235.73
ų
Cell a
6.7616
Å
Cell b
6.7616
Å
Cell c
9.9928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TlC
Ho
6.00 · 60.0%
Tl
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.3854
eV/atom
Corrected total energy
-54.5056
eV
Raw total energy
-54.5056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0697
eV
DOS at Fermi level
5.9084
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_374_spg11

Decomposition

Ho3TlC

Computed at

2025-02-22 23:10:06

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: agm070534644).

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 agm070534644
data_agm070534644
_cell_length_a     6.76159
_cell_length_b     6.76159
_cell_length_c     9.99278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.93699
_cell_volume       235.73108
_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
  Ho1 Ho 0.87476 0.12524 0.03023 1.00000
  Ho2 Ho 0.47169 0.52831 0.75000 1.00000
  Ho3 Ho 0.52831 0.47169 0.25000 1.00000
  Ho4 Ho 0.87476 0.12524 0.46977 1.00000
  Ho5 Ho 0.12524 0.87476 0.53023 1.00000
  Ho6 Ho 0.12524 0.87476 0.96977 1.00000
  Tl1 Tl 0.74860 0.25140 0.75000 1.00000
  Tl2 Tl 0.25140 0.74860 0.25000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
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