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Ho4Tm2Te9

Alexandria ALEX

Alex-ID: agm005643852 · Space group: P-3c1 (#165)

Basic Information

Formula
Ho4Tm2Te9
Alex-ID
agm005643852
Elements
3
Sites
30
Space group
P-3c1 (#165)
Crystal system
trigonal
Volume
1,057.95
ų
Cell a
7.6387
Å
Cell b
7.6387
Å
Cell c
20.9360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Tm2Te9
Ho
8.00 · 26.7%
Tm
4.00 · 13.3%
Te
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-1.3451
eV/atom
Corrected total energy
-151.4176
eV
Raw total energy
-151.4176
eV

Electronic Structure

Indirect band gap
1.2029
eV
Direct band gap
1.2773
eV
DOS at Fermi level
-0.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_141_spg2

Decomposition

Ho2Te3 Tm2Te3

Computed at

2023-06-17 00:59:42.822709

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: agm005643852).

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 agm005643852
data_agm005643852
_cell_length_a     7.63867
_cell_length_b     7.63867
_cell_length_c     20.93598
_cell_angle_alpha  89.99869
_cell_angle_beta   90.00126
_cell_angle_gamma  60.00089
_cell_volume       1057.94515
_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 0.33338 0.33335 0.99076 1.00000
  Ho2 Ho 0.33330 0.33334 0.49078 1.00000
  Ho3 Ho 0.66662 0.66665 0.00924 1.00000
  Ho4 Ho 0.33304 0.33338 0.17604 1.00000
  Ho5 Ho 0.66670 0.66666 0.50922 1.00000
  Ho6 Ho 0.66643 0.66663 0.32397 1.00000
  Ho7 Ho 0.33357 0.33337 0.67603 1.00000
  Ho8 Ho 0.66696 0.66662 0.82396 1.00000
  Tm1 Tm 0.99977 0.00005 0.34220 1.00000
  Tm2 Tm 0.99982 0.99996 0.15777 1.00000
  Tm3 Tm 0.00023 0.99995 0.65780 1.00000
  Tm4 Tm 0.00018 0.00004 0.84223 1.00000
  Te1 Te 0.00029 0.31258 0.75000 1.00000
  Te2 Te 0.31282 0.68737 0.75002 1.00000
  Te3 Te 0.68760 0.00001 0.75000 1.00000
  Te4 Te 0.99971 0.68742 0.25000 1.00000
  Te5 Te 0.68718 0.31263 0.24998 1.00000
  Te6 Te 0.31240 0.99999 0.25000 1.00000
  Te7 Te 0.66833 0.98139 0.41643 1.00000
  Te8 Te 0.98127 0.35009 0.41647 1.00000
  Te9 Te 0.34989 0.66871 0.41651 1.00000
  Te10 Te 0.64968 0.01866 0.08357 1.00000
  Te11 Te 0.33137 0.64987 0.08354 1.00000
  Te12 Te 0.01868 0.33120 0.08346 1.00000
  Te13 Te 0.33167 0.01861 0.58357 1.00000
  Te14 Te 0.01873 0.64991 0.58353 1.00000
  Te15 Te 0.65011 0.33129 0.58349 1.00000
  Te16 Te 0.35032 0.98134 0.91643 1.00000
  Te17 Te 0.66863 0.35013 0.91646 1.00000
  Te18 Te 0.98132 0.66880 0.91654 1.00000
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