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CeTm(Co3B2)2

Alexandria ALEX

Alex-ID: agm022071949 · Space group: Pmmm (#47)

Basic Information

Formula
CeTm(Co3B2)2
Alex-ID
agm022071949
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
130.54
ų
Cell a
3.0303
Å
Cell b
4.9886
Å
Cell c
8.6349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm(Co3B2)2
Ce
1.00 · 8.3%
Tm
1.00 · 8.3%
Co
6.00 · 50.0%
B
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.4987
eV/atom
Corrected total energy
-85.8419
eV
Raw total energy
-85.8419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0027
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC4D6_60_spg47

Decomposition

TmCo3B2 CeCo3B2

Computed at

2024-08-25 11:25:12.981203

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: agm022071949).

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 agm022071949
data_agm022071949
_cell_length_a     3.03032
_cell_length_b     4.98863
_cell_length_c     8.63494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.53538
_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 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.25019 0.25156 1.00000
  Co4 Co 0.00000 0.74981 0.74844 1.00000
  Co5 Co 0.00000 0.74981 0.25156 1.00000
  Co6 Co 0.00000 0.25019 0.74844 1.00000
  B1 B 0.50000 0.00000 0.33576 1.00000
  B2 B 0.50000 0.50000 0.83088 1.00000
  B3 B 0.50000 0.50000 0.16912 1.00000
  B4 B 0.50000 0.00000 0.66424 1.00000
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