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LaTb2Tm3

Alexandria ALEX

Alex-ID: agm041127232 · Space group: Cmmm (#65)

Basic Information

Formula
LaTb2Tm3
Alex-ID
agm041127232
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
191.20
ų
Cell a
7.9999
Å
Cell b
7.9999
Å
Cell c
4.9717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2Tm3
La
1.00 · 16.7%
Tb
2.00 · 33.3%
Tm
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
0.0318
eV/atom
Corrected total energy
-27.4156
eV
Raw total energy
-27.4156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
9.1683
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_27_spg6

Decomposition

TbTm5 La3Tb5 LaTm2

Computed at

2025-04-13 16:25:49

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: agm041127232).

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 agm041127232
data_agm041127232
_cell_length_a     7.99988
_cell_length_b     7.99988
_cell_length_c     4.97169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06466
_cell_volume       191.19756
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.33103 0.66897 0.00000 1.00000
  Tb2 Tb 0.66897 0.33103 0.00000 1.00000
  Tm1 Tm 0.83165 0.16835 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.16835 0.83165 0.50000 1.00000
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