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Ca(TbTm)2

Alexandria ALEX

Alex-ID: agm005936628 · Space group: Cmmm (#65)

Basic Information

Formula
Ca(TbTm)2
Alex-ID
agm005936628
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.01
ų
Cell a
5.4657
Å
Cell b
3.5105
Å
Cell c
9.0735
Å
α angle
90.01
°
β angle
107.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(TbTm)2
Ca
1.00 · 20.0%
Tb
2.00 · 40.0%
Tm
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
0.0600
eV/atom
Corrected total energy
-19.9099
eV
Raw total energy
-19.9099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
8.0744
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_181_spg10

Decomposition

Tb5Tm4 TbTm5 Ca

Computed at

2023-08-05 14:59:16.078313

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: agm005936628).

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 agm005936628
data_agm005936628
_cell_length_a     5.46565
_cell_length_b     3.51046
_cell_length_c     9.07351
_cell_angle_alpha  90.01046
_cell_angle_beta   107.52890
_cell_angle_gamma  90.00000
_cell_volume       166.00882
_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 0.00000 0.50000 0.00000 1.00000
  Tb1 Tb 0.62243 0.99977 0.24487 1.00000
  Tb2 Tb 0.37757 0.00023 0.75513 1.00000
  Tm1 Tm 0.79886 0.50013 0.59772 1.00000
  Tm2 Tm 0.20114 0.49987 0.40228 1.00000
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