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TbPm2(YTe2)3

Alexandria ALEX

Alex-ID: agm004601641 · Space group: C2/m (#12)

Basic Information

Formula
TbPm2(YTe2)3
Alex-ID
agm004601641
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.59
ų
Cell a
4.3758
Å
Cell b
8.8527
Å
Cell c
9.8431
Å
α angle
103.09
°
β angle
102.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2(YTe2)3
Tb
1.00 · 8.3%
Pm
2.00 · 16.7%
Y
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-1.3444
eV/atom
Corrected total energy
-68.5056
eV
Raw total energy
-68.5056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
6.5873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PmYTe2 TbTe YTe

Computed at

2022-06-30 18:57:45.506189

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: agm004601641).

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 agm004601641
data_agm004601641
_cell_length_a     4.37582
_cell_length_b     8.85265
_cell_length_c     9.84313
_cell_angle_alpha  103.08824
_cell_angle_beta   102.84285
_cell_angle_gamma  90.00000
_cell_volume       361.59394
_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 0.83133 0.66397 0.66267 1.00000
  Pm2 Pm 0.16867 0.33603 0.33733 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83005 0.16608 0.66010 1.00000
  Y3 Y 0.16995 0.83392 0.33990 1.00000
  Te1 Te 0.33483 0.92306 0.66965 1.00000
  Te2 Te 0.66366 0.58816 0.32733 1.00000
  Te3 Te 0.66517 0.07694 0.33035 1.00000
  Te4 Te 0.99749 0.24893 0.99498 1.00000
  Te5 Te 0.00251 0.75107 0.00502 1.00000
  Te6 Te 0.33634 0.41184 0.67267 1.00000
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