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La4Tb3Tm4

Alexandria ALEX

Alex-ID: agm005703946 · Space group: Immm (#71)

Basic Information

Formula
La4Tb3Tm4
Alex-ID
agm005703946
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
363.38
ų
Cell a
3.6256
Å
Cell b
5.0492
Å
Cell c
20.0910
Å
α angle
97.21
°
β angle
95.17
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb3Tm4
La
4.00 · 36.4%
Tb
3.00 · 27.3%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
0.0314
eV/atom
Corrected total energy
-51.1474
eV
Raw total energy
-51.1474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

LaTb La3Tb5 LaTm2

Computed at

2023-07-02 00:56:14.021601

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: agm005703946).

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 agm005703946
data_agm005703946
_cell_length_a     3.62562
_cell_length_b     5.04919
_cell_length_c     20.09104
_cell_angle_alpha  97.20733
_cell_angle_beta   95.16698
_cell_angle_gamma  90.02278
_cell_volume       363.38072
_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 0.54607 0.54557 0.09203 1.00000
  La2 La 0.45395 0.45445 0.90797 1.00000
  La3 La 0.81769 0.81769 0.63458 1.00000
  La4 La 0.18225 0.18234 0.36542 1.00000
  Tb1 Tb 0.63609 0.63584 0.27260 1.00000
  Tb2 Tb 0.36388 0.36419 0.72741 1.00000
  Tb3 Tb 0.00001 0.00001 1.00000 1.00000
  Tm1 Tm 0.09266 0.09214 0.18532 1.00000
  Tm2 Tm 0.27171 0.27181 0.54324 1.00000
  Tm3 Tm 0.72821 0.72822 0.45675 1.00000
  Tm4 Tm 0.90734 0.90789 0.81469 1.00000
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