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Ca2Tm5Sb3C2

Alexandria ALEX

Alex-ID: agm016022239 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Tm5Sb3C2
Alex-ID
agm016022239
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
294.39
ų
Cell a
13.2367
Å
Cell b
13.2367
Å
Cell c
13.2367
Å
α angle
159.12
°
β angle
159.12
°
γ angle
29.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tm5Sb3C2
Ca
2.00 · 16.7%
Tm
5.00 · 41.7%
Sb
3.00 · 25.0%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.7888
eV/atom
Corrected total energy
-66.6424
eV
Raw total energy
-66.6424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.6558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D5_0_spg139

Decomposition

Ca2Tm2Sb2C Tm3SbC

Computed at

2025-01-20 14:24:48

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: agm016022239).

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 agm016022239
data_agm016022239
_cell_length_a     13.23673
_cell_length_b     13.23673
_cell_length_c     13.23673
_cell_angle_alpha  159.12177
_cell_angle_beta   159.12177
_cell_angle_gamma  29.69441
_cell_volume       294.39160
_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 0.69582 0.69582 0.00000 1.00000
  Ca2 Ca 0.30418 0.30418 0.00000 1.00000
  Tm1 Tm 0.09391 0.59391 0.50000 1.00000
  Tm2 Tm 0.90609 0.40609 0.50000 1.00000
  Tm3 Tm 0.59391 0.09391 0.50000 1.00000
  Tm4 Tm 0.40609 0.90609 0.50000 1.00000
  Tm5 Tm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.17764 0.17764 0.00000 1.00000
  Sb2 Sb 0.82236 0.82236 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  C1 C 0.40807 0.40807 0.00000 1.00000
  C2 C 0.59193 0.59193 0.00000 1.00000
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