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La2Tb2Tm

Alexandria ALEX

Alex-ID: agm003387009 · Space group: Imma (#74)

Basic Information

Formula
La2Tb2Tm
Alex-ID
agm003387009
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
335.43
ų
Cell a
5.7140
Å
Cell b
3.5690
Å
Cell c
16.7891
Å
α angle
96.10
°
β angle
99.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2Tm
La
4.00 · 40.0%
Tb
4.00 · 40.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
0.1313
eV/atom
Corrected total energy
-45.8686
eV
Raw total energy
-45.8686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
17.3985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1354_spg74

Decomposition

LaTb La3Tb5 LaTm2

Computed at

2022-02-11 01:59:14.031610

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: agm003387009).

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 agm003387009
data_agm003387009
_cell_length_a     5.71400
_cell_length_b     3.56905
_cell_length_c     16.78915
_cell_angle_alpha  96.10151
_cell_angle_beta   99.79767
_cell_angle_gamma  90.00000
_cell_volume       335.42769
_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
  La1 La 0.54208 0.29208 0.08415 1.00000
  La2 La 0.93555 0.18555 0.87109 1.00000
  La3 La 0.45792 0.70792 0.91585 1.00000
  La4 La 0.06445 0.81445 0.12891 1.00000
  Tb1 Tb 0.72886 0.97886 0.45772 1.00000
  Tb2 Tb 0.27114 0.02114 0.54228 1.00000
  Tb3 Tb 0.36667 0.11667 0.73334 1.00000
  Tb4 Tb 0.63333 0.88333 0.26666 1.00000
  Tm1 Tm 0.82286 0.57286 0.64572 1.00000
  Tm2 Tm 0.17714 0.42714 0.35428 1.00000
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