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HEAS Data Platform · Materials Science Database

La4Tb2Tm5

Alexandria ALEX

Alex-ID: agm005646366 · Space group: C2/m (#12)

Basic Information

Formula
La4Tb2Tm5
Alex-ID
agm005646366
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.69
ų
Cell a
3.6682
Å
Cell b
9.5976
Å
Cell c
12.1059
Å
α angle
67.03
°
β angle
81.28
°
γ angle
67.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb2Tm5
La
4.00 · 36.4%
Tb
2.00 · 18.2%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
0.0472
eV/atom
Corrected total energy
-50.8133
eV
Raw total energy
-50.8133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_723_spg12

Decomposition

LaTb La3Tb5 LaTm2

Computed at

2023-06-24 07:43:59.124908

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: agm005646366).

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 agm005646366
data_agm005646366
_cell_length_a     3.66825
_cell_length_b     9.59759
_cell_length_c     12.10593
_cell_angle_alpha  67.02688
_cell_angle_beta   81.27839
_cell_angle_gamma  67.56236
_cell_volume       362.69381
_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 0.20138 0.11679 0.36409 1.00000
  La2 La 0.66926 0.29034 0.08053 1.00000
  La3 La 0.79862 0.88321 0.63591 1.00000
  La4 La 0.33074 0.70966 0.91947 1.00000
  Tb1 Tb 0.83622 0.55197 0.22370 1.00000
  Tb2 Tb 0.16378 0.44803 0.77630 1.00000
  Tm1 Tm 0.99549 0.12969 0.74947 1.00000
  Tm2 Tm 0.00451 0.87031 0.25053 1.00000
  Tm3 Tm 0.59159 0.65860 0.49945 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.40841 0.34140 0.50055 1.00000
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