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Tb2Ho4Te9

Alexandria ALEX

Alex-ID: agm005644004 · Space group: P-3c1 (#165)

Basic Information

Formula
Tb2Ho4Te9
Alex-ID
agm005644004
Elements
3
Sites
30
Space group
P-3c1 (#165)
Crystal system
trigonal
Volume
1,075.01
ų
Cell a
7.6792
Å
Cell b
7.6788
Å
Cell c
21.0515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho4Te9
Tb
4.00 · 13.3%
Ho
8.00 · 26.7%
Te
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-1.3579
eV/atom
Corrected total energy
-152.4441
eV
Raw total energy
-152.4440
eV

Electronic Structure

Indirect band gap
1.2228
eV
Direct band gap
1.2667
eV
DOS at Fermi level
-0.0030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_141_spg2

Decomposition

Tb2Te3 Ho2Te3

Computed at

2023-06-17 01:04:00.673583

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: agm005644004).

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 agm005644004
data_agm005644004
_cell_length_a     7.67917
_cell_length_b     7.67879
_cell_length_c     21.05150
_cell_angle_alpha  90.00052
_cell_angle_beta   89.99514
_cell_angle_gamma  59.99775
_cell_volume       1075.00591
_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 0.99983 0.99999 0.34321 1.00000
  Tb2 Tb 0.99984 0.99999 0.15679 1.00000
  Tb3 Tb 0.00017 0.00001 0.65679 1.00000
  Tb4 Tb 0.00016 0.00001 0.84321 1.00000
  Ho1 Ho 0.33335 0.33337 0.99072 1.00000
  Ho2 Ho 0.33330 0.33335 0.49075 1.00000
  Ho3 Ho 0.66665 0.66663 0.00928 1.00000
  Ho4 Ho 0.33313 0.33335 0.17601 1.00000
  Ho5 Ho 0.66670 0.66665 0.50925 1.00000
  Ho6 Ho 0.66652 0.66661 0.32403 1.00000
  Ho7 Ho 0.33348 0.33339 0.67597 1.00000
  Ho8 Ho 0.66687 0.66665 0.82399 1.00000
  Te1 Te 0.00026 0.31584 0.75001 1.00000
  Te2 Te 0.31607 0.68415 0.74998 1.00000
  Te3 Te 0.68433 0.00003 0.74999 1.00000
  Te4 Te 0.99974 0.68416 0.24999 1.00000
  Te5 Te 0.68393 0.31585 0.25002 1.00000
  Te6 Te 0.31567 0.99997 0.25001 1.00000
  Te7 Te 0.66392 0.98097 0.41673 1.00000
  Te8 Te 0.98090 0.35488 0.41678 1.00000
  Te9 Te 0.35480 0.66425 0.41681 1.00000
  Te10 Te 0.64487 0.01908 0.08327 1.00000
  Te11 Te 0.33584 0.64502 0.08325 1.00000
  Te12 Te 0.01915 0.33568 0.08319 1.00000
  Te13 Te 0.33608 0.01903 0.58327 1.00000
  Te14 Te 0.01910 0.64512 0.58322 1.00000
  Te15 Te 0.64520 0.33575 0.58319 1.00000
  Te16 Te 0.35513 0.98092 0.91673 1.00000
  Te17 Te 0.66416 0.35498 0.91675 1.00000
  Te18 Te 0.98085 0.66432 0.91681 1.00000
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