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CeTmCo

Alexandria ALEX

Alex-ID: agm005652365 · Space group: P2_1/c (#14)

Basic Information

Formula
CeTmCo
Alex-ID
agm005652365
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
291.10
ų
Cell a
6.6935
Å
Cell b
7.0072
Å
Cell c
7.0690
Å
α angle
61.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTmCo
Ce
4.00 · 33.3%
Tm
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
-0.0899
eV/atom
Corrected total energy
-71.1955
eV
Raw total energy
-71.1955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
19.6366
Total magnetisation
0.9409
μB

Additional Information

Prototype ID

ABC_1198_spg14

Decomposition

CeTm2Co CeCo

Computed at

2023-06-17 06:52:17.856676

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: agm005652365).

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 agm005652365
data_agm005652365
_cell_length_a     6.69351
_cell_length_b     7.00715
_cell_length_c     7.06904
_cell_angle_alpha  61.39991
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.09934
_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
  Ce1 Ce 0.71650 0.77978 0.06719 1.00000
  Ce2 Ce 0.28350 0.22022 0.93281 1.00000
  Ce3 Ce 0.21650 0.22022 0.43281 1.00000
  Ce4 Ce 0.78350 0.77978 0.56719 1.00000
  Tm1 Tm 0.18911 0.70379 0.91097 1.00000
  Tm2 Tm 0.31089 0.70379 0.41097 1.00000
  Tm3 Tm 0.81089 0.29621 0.08903 1.00000
  Tm4 Tm 0.68911 0.29621 0.58903 1.00000
  Co1 Co 0.53944 0.54375 0.79518 1.00000
  Co2 Co 0.46056 0.45625 0.20482 1.00000
  Co3 Co 0.96056 0.54375 0.29518 1.00000
  Co4 Co 0.03944 0.45625 0.70482 1.00000
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