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CaCe(TmTe2)2

Alexandria ALEX

Alex-ID: agm004835233 · Space group: P2/m (#10)

Basic Information

Formula
CaCe(TmTe2)2
Alex-ID
agm004835233
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
240.49
ų
Cell a
4.3680
Å
Cell b
7.6712
Å
Cell c
7.5963
Å
α angle
109.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe(TmTe2)2
Ca
1.00 · 12.5%
Ce
1.00 · 12.5%
Tm
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-1.3326
eV/atom
Corrected total energy
-40.1065
eV
Raw total energy
-40.1065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
9.6612
Total magnetisation
1.2298
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeTmTe2 CaTe TmTe

Computed at

2022-07-18 02:04:04.803446

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: agm004835233).

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 agm004835233
data_agm004835233
_cell_length_a     4.36798
_cell_length_b     7.67123
_cell_length_c     7.59626
_cell_angle_alpha  109.12037
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.49148
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.25808 0.26341 1.00000
  Te2 Te 0.50000 0.74192 0.73659 1.00000
  Te3 Te 0.00000 0.24940 0.73859 1.00000
  Te4 Te 0.00000 0.75060 0.26141 1.00000
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