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La2Tb5Tm4

Alexandria ALEX

Alex-ID: agm005646400 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb5Tm4
Alex-ID
agm005646400
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.12
ų
Cell a
3.5240
Å
Cell b
11.6131
Å
Cell c
8.9485
Å
α angle
94.23
°
β angle
101.28
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb5Tm4
La
2.00 · 18.2%
Tb
5.00 · 45.5%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0732
eV/atom
Formation energy
0.0679
eV/atom
Corrected total energy
-50.1561
eV
Raw total energy
-50.1561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.3668
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

A2B4C5_643_spg12

Decomposition

Tb5Tm4 TbTm5 La3Tb5

Computed at

2023-06-24 08:08:30.789009

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: agm005646400).

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 agm005646400
data_agm005646400
_cell_length_a     3.52396
_cell_length_b     11.61308
_cell_length_c     8.94849
_cell_angle_alpha  94.23259
_cell_angle_beta   101.27954
_cell_angle_gamma  89.98350
_cell_volume       358.11760
_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 0.71738 0.35353 0.43513 1.00000
  La2 La 0.28262 0.64647 0.56487 1.00000
  Tb1 Tb 0.90442 0.46172 0.81330 1.00000
  Tb2 Tb 0.09558 0.53828 0.18670 1.00000
  Tb3 Tb 0.82398 0.93506 0.64777 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.17602 0.06494 0.35223 1.00000
  Tm1 Tm 0.36077 0.20163 0.72232 1.00000
  Tm2 Tm 0.96904 0.74615 0.93674 1.00000
  Tm3 Tm 0.63923 0.79837 0.27768 1.00000
  Tm4 Tm 0.03096 0.25385 0.06326 1.00000
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