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Ca3Tb(TmTe3)2

Alexandria ALEX

Alex-ID: agm004615441 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Tb(TmTe3)2
Alex-ID
agm004615441
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.20
ų
Cell a
7.5819
Å
Cell b
7.5819
Å
Cell c
7.7185
Å
α angle
99.46
°
β angle
99.46
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tb(TmTe3)2
Ca
3.00 · 25.0%
Tb
1.00 · 8.3%
Tm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-1.4244
eV/atom
Corrected total energy
-55.5243
eV
Raw total energy
-55.5243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TbTmTe2 CaTe TmTe

Computed at

2022-06-26 15:54:54.040877

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: agm004615441).

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 agm004615441
data_agm004615441
_cell_length_a     7.58189
_cell_length_b     7.58189
_cell_length_c     7.71849
_cell_angle_alpha  99.45620
_cell_angle_beta   99.45620
_cell_angle_gamma  119.93493
_cell_volume       363.19831
_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
  Ca1 Ca 0.16490 0.83510 0.50000 1.00000
  Ca2 Ca 0.83510 0.16490 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33270 0.66730 0.00000 1.00000
  Tm2 Tm 0.66730 0.33270 0.00000 1.00000
  Te1 Te 0.91885 0.58146 0.75700 1.00000
  Te2 Te 0.74285 0.74285 0.24172 1.00000
  Te3 Te 0.08115 0.41854 0.24300 1.00000
  Te4 Te 0.58146 0.91885 0.75700 1.00000
  Te5 Te 0.25715 0.25715 0.75828 1.00000
  Te6 Te 0.41854 0.08115 0.24300 1.00000
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