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Y(TmTe2)2

Alexandria ALEX

Alex-ID: agm005883706 · Space group: C2/m (#12)

Basic Information

Formula
Y(TmTe2)2
Alex-ID
agm005883706
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.96
ų
Cell a
4.3163
Å
Cell b
7.5120
Å
Cell c
8.4137
Å
α angle
116.92
°
β angle
104.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(TmTe2)2
Y
1.00 · 14.3%
Tm
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-1.3623
eV/atom
Corrected total energy
-37.5091
eV
Raw total energy
-37.5091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Y2TmTe4 Tm3Te4

Computed at

2023-10-16 12:35:15

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: agm005883706).

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 agm005883706
data_agm005883706
_cell_length_a     4.31627
_cell_length_b     7.51196
_cell_length_c     8.41365
_cell_angle_alpha  116.91795
_cell_angle_beta   104.86271
_cell_angle_gamma  90.00001
_cell_volume       232.96257
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.74465 0.75998 0.48930 1.00000
  Tm2 Tm 0.25535 0.24002 0.51070 1.00000
  Te1 Te 0.87824 0.21206 0.75648 1.00000
  Te2 Te 0.12176 0.78794 0.24352 1.00000
  Te3 Te 0.63131 0.29494 0.26263 1.00000
  Te4 Te 0.36869 0.70506 0.73737 1.00000
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