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La3Tb3Tm4

Alexandria ALEX

Alex-ID: agm005689124 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
La3Tb3Tm4
Alex-ID
agm005689124
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
336.80
ų
Cell a
3.6595
Å
Cell b
9.5935
Å
Cell c
9.5935
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb3Tm4
La
3.00 · 30.0%
Tb
3.00 · 30.0%
Tm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
0.0855
eV/atom
Corrected total energy
-45.7106
eV
Raw total energy
-45.7106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.6051
Total magnetisation
0.2531
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

TbTm5 La3Tb5 LaTm2

Computed at

2023-06-29 08:38:02.645140

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: agm005689124).

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 agm005689124
data_agm005689124
_cell_length_a     3.65950
_cell_length_b     9.59345
_cell_length_c     9.59345
_cell_angle_alpha  90.01833
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.79934
_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 0.50512 0.00172 1.00000
  La2 La 0.00000 0.99828 0.49488 1.00000
  La3 La 0.50000 0.17468 0.82532 1.00000
  Tb1 Tb 0.50000 0.82455 0.17545 1.00000
  Tb2 Tb 0.50000 0.32772 0.32538 1.00000
  Tb3 Tb 0.50000 0.67462 0.67228 1.00000
  Tm1 Tm 0.00000 0.62257 0.37743 1.00000
  Tm2 Tm 0.00000 0.38161 0.61839 1.00000
  Tm3 Tm 0.00000 0.87304 0.88219 1.00000
  Tm4 Tm 0.00000 0.11781 0.12696 1.00000
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