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Tb2CeY5Tm

Alexandria ALEX

Alex-ID: agm005154255 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2CeY5Tm
Alex-ID
agm005154255
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
589.71
ų
Cell a
5.7158
Å
Cell b
11.1920
Å
Cell c
9.5344
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeY5Tm
Tb
4.00 · 22.2%
Ce
2.00 · 11.1%
Y
10.00 · 55.6%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
0.1665
eV/atom
Corrected total energy
-100.9744
eV
Raw total energy
-100.9744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
31.8865
Total magnetisation
1.1046
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Y5Tm Tb5Y Ce YTm2

Computed at

2023-01-19 17:40:43.039886

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: agm005154255).

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 agm005154255
data_agm005154255
_cell_length_a     5.71581
_cell_length_b     11.19198
_cell_length_c     9.53438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.79451
_cell_volume       589.70633
_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
  Tb1 Tb 0.88594 0.77188 0.82018 1.00000
  Tb2 Tb 0.13234 0.26469 0.70865 1.00000
  Tb3 Tb 0.11406 0.22812 0.32018 1.00000
  Tb4 Tb 0.86766 0.73531 0.20865 1.00000
  Ce1 Ce 0.81210 0.62419 0.51809 1.00000
  Ce2 Ce 0.18790 0.37581 0.01809 1.00000
  Y1 Y 0.39153 0.78306 0.04615 1.00000
  Y2 Y 0.73322 0.46644 0.83318 1.00000
  Y3 Y 0.47178 0.94357 0.74750 1.00000
  Y4 Y 0.30571 0.61141 0.71121 1.00000
  Y5 Y 0.98691 0.97382 0.51027 1.00000
  Y6 Y 0.60847 0.21694 0.54615 1.00000
  Y7 Y 0.26678 0.53356 0.33318 1.00000
  Y8 Y 0.52822 0.05643 0.24750 1.00000
  Y9 Y 0.69429 0.38859 0.21121 1.00000
  Y10 Y 0.01309 0.02618 0.01027 1.00000
  Tm1 Tm 0.59766 0.19532 0.92875 1.00000
  Tm2 Tm 0.40234 0.80468 0.42875 1.00000
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