Ho(TiTe2)3

Alexandria ALEX

Alex-ID: agm003577809 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Ho(TiTe2)3

Alex-ID

agm003577809

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

528.18

Å³

Cell a

3.9963

Cell b

11.6581

Cell c

12.0161

α angle

109.36

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho(TiTe2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.1173

eV/atom

Formation energy

-0.7852

eV/atom

Corrected total energy

-109.9307

Raw total energy

-109.9307

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0047

DOS at Fermi level

10.5210

Total magnetisation

5.6485

μB

Additional Information

Prototype ID

AB3C6_337_spg11

Decomposition

TiTe2 Ho2Te3 Ti3Te4

Computed at

2022-04-02 15:35:30.585250

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: agm003577809).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003577809
data_agm003577809
_cell_length_a     3.99633
_cell_length_b     11.65809
_cell_length_c     12.01607
_cell_angle_alpha  109.35685
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       528.17899
_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 0.75000 0.05473 0.70142 1.00000
  Ho2 Ho 0.25000 0.94527 0.29858 1.00000
  Ti1 Ti 0.75000 0.44646 0.86087 1.00000
  Ti2 Ti 0.25000 0.55354 0.13913 1.00000
  Ti3 Ti 0.75000 0.68284 0.51141 1.00000
  Ti4 Ti 0.25000 0.31716 0.48859 1.00000
  Ti5 Ti 0.75000 0.13420 0.07452 1.00000
  Ti6 Ti 0.25000 0.86580 0.92548 1.00000
  Te1 Te 0.75000 0.48120 0.61763 1.00000
  Te2 Te 0.25000 0.51880 0.38237 1.00000
  Te3 Te 0.75000 0.90562 0.09371 1.00000
  Te4 Te 0.25000 0.09438 0.90629 1.00000
  Te5 Te 0.75000 0.37805 0.06278 1.00000
  Te6 Te 0.25000 0.62195 0.93722 1.00000
  Te7 Te 0.75000 0.71949 0.27659 1.00000
  Te8 Te 0.25000 0.28051 0.72341 1.00000
  Te9 Te 0.75000 0.12453 0.46993 1.00000
  Te10 Te 0.25000 0.87547 0.53007 1.00000
  Te11 Te 0.75000 0.80239 0.75528 1.00000
  Te12 Te 0.25000 0.19761 0.24472 1.00000

Get direct link