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TbPm2(AgTe2)3

Alexandria ALEX

Alex-ID: agm004612366 · Space group: C2/m (#12)

Basic Information

Formula
TbPm2(AgTe2)3
Alex-ID
agm004612366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.35
ų
Cell a
4.4638
Å
Cell b
8.5333
Å
Cell c
10.2231
Å
α angle
102.64
°
β angle
102.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2(AgTe2)3
Tb
1.00 · 8.3%
Pm
2.00 · 16.7%
Ag
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.8603
eV/atom
Corrected total energy
-51.8611
eV
Raw total energy
-51.8611
eV

Electronic Structure

Indirect band gap
0.5899
eV
Direct band gap
1.0393
eV
DOS at Fermi level
-0.0742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_167_spg12

Decomposition

Tb2Te3 Pm(AgTe)3 Pm2Te3

Computed at

2022-06-26 06:19:54.040905

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: agm004612366).

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 agm004612366
data_agm004612366
_cell_length_a     4.46385
_cell_length_b     8.53330
_cell_length_c     10.22315
_cell_angle_alpha  102.63619
_cell_angle_beta   102.61041
_cell_angle_gamma  90.00000
_cell_volume       370.34880
_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 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.82832 0.69132 0.65664 1.00000
  Pm2 Pm 0.17168 0.30868 0.34336 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.79234 0.23219 0.58469 1.00000
  Ag3 Ag 0.20766 0.76781 0.41531 1.00000
  Te1 Te 0.34090 0.95925 0.68181 1.00000
  Te2 Te 0.66144 0.57253 0.32287 1.00000
  Te3 Te 0.65910 0.04075 0.31819 1.00000
  Te4 Te 0.01005 0.25879 0.02011 1.00000
  Te5 Te 0.98995 0.74121 0.97989 1.00000
  Te6 Te 0.33856 0.42747 0.67713 1.00000
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