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Ho3(TeC)2

Alexandria ALEX

Alex-ID: agm003308317 · Space group: P2_1/c (#14)

Basic Information

Formula
Ho3(TeC)2
Alex-ID
agm003308317
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
328.61
ų
Cell a
7.5836
Å
Cell b
7.4720
Å
Cell c
6.3496
Å
α angle
90.00
°
β angle
65.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(TeC)2
Ho
6.00 · 42.9%
Te
4.00 · 28.6%
C
4.00 · 28.6%

Energy & Stability

Energy above hull
0.5313
eV/atom
Formation energy
-0.3618
eV/atom
Corrected total energy
-81.9982
eV
Raw total energy
-81.9982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5060
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_107_spg14

Decomposition

Ho5Te6 Ho2TeC2 Ho2TeC

Computed at

2022-01-23 05:56:48.931350

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: agm003308317).

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 agm003308317
data_agm003308317
_cell_length_a     7.58357
_cell_length_b     7.47198
_cell_length_c     6.34957
_cell_angle_alpha  90.00000
_cell_angle_beta   65.96803
_cell_angle_gamma  90.00000
_cell_volume       328.60589
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.76929 0.12932 0.59838 1.00000
  Ho4 Ho 0.73071 0.62932 0.40162 1.00000
  Ho5 Ho 0.26929 0.37068 0.59838 1.00000
  Ho6 Ho 0.23071 0.87068 0.40162 1.00000
  Te1 Te 0.91583 0.64035 0.81556 1.00000
  Te2 Te 0.41583 0.85965 0.81556 1.00000
  Te3 Te 0.58417 0.14035 0.18444 1.00000
  Te4 Te 0.08417 0.35965 0.18444 1.00000
  C1 C 0.56489 0.38779 0.65052 1.00000
  C2 C 0.93511 0.88779 0.34948 1.00000
  C3 C 0.06489 0.11221 0.65052 1.00000
  C4 C 0.43511 0.61221 0.34948 1.00000
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