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La3Er2Tm

Alexandria ALEX

Alex-ID: agm003408751 · Space group: Immm (#71)

Basic Information

Formula
La3Er2Tm
Alex-ID
agm003408751
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
204.99
ų
Cell a
3.4645
Å
Cell b
6.0136
Å
Cell c
10.4329
Å
α angle
106.75
°
β angle
99.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Er2Tm
La
3.00 · 50.0%
Er
2.00 · 33.3%
Tm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3435
eV/atom
Formation energy
0.3369
eV/atom
Corrected total energy
-26.3579
eV
Raw total energy
-26.3579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
9.6538
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

ErTm5 La7Tm LaEr2

Computed at

2022-02-22 22:30:10.442197

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: agm003408751).

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 agm003408751
data_agm003408751
_cell_length_a     3.46453
_cell_length_b     6.01361
_cell_length_c     10.43290
_cell_angle_alpha  106.75047
_cell_angle_beta   99.55757
_cell_angle_gamma  90.00000
_cell_volume       204.98667
_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 0.50000 0.00000 1.00000
  La2 La 0.81342 0.81342 0.62683 1.00000
  La3 La 0.18658 0.18658 0.37317 1.00000
  Er1 Er 0.63749 0.63749 0.27498 1.00000
  Er2 Er 0.36251 0.36251 0.72502 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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