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Ca3(TmTe2)4

Alexandria ALEX

Alex-ID: agm005702322 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(TmTe2)4
Alex-ID
agm005702322
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
474.45
ų
Cell a
8.7002
Å
Cell b
8.7414
Å
Cell c
8.7414
Å
α angle
90.20
°
β angle
119.63
°
γ angle
119.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(TmTe2)4
Ca
3.00 · 20.0%
Tm
4.00 · 26.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-1.4317
eV/atom
Corrected total energy
-70.5005
eV
Raw total energy
-70.5005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
4.0325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Tm3Te4 Tm5Te6 CaTe

Computed at

2023-06-29 17:52:52.328383

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: agm005702322).

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 agm005702322
data_agm005702322
_cell_length_a     8.70023
_cell_length_b     8.74144
_cell_length_c     8.74144
_cell_angle_alpha  90.19993
_cell_angle_beta   119.63370
_cell_angle_gamma  119.63371
_cell_volume       474.44852
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.49466 0.24310 0.24310 1.00000
  Te2 Te 0.00000 0.75033 0.24967 1.00000
  Te3 Te 0.99298 0.24833 0.24833 1.00000
  Te4 Te 0.50000 0.75296 0.24704 1.00000
  Te5 Te 0.50000 0.24704 0.75296 1.00000
  Te6 Te 0.00702 0.75167 0.75167 1.00000
  Te7 Te 1.00000 0.24967 0.75033 1.00000
  Te8 Te 0.50534 0.75690 0.75690 1.00000
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