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La5Er2Tm5

Alexandria ALEX

Alex-ID: agm005648708 · Space group: C2/m (#12)

Basic Information

Formula
La5Er2Tm5
Alex-ID
agm005648708
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.90
ų
Cell a
5.0728
Å
Cell b
10.7765
Å
Cell c
8.0915
Å
α angle
98.71
°
β angle
71.73
°
γ angle
76.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Er2Tm5
La
5.00 · 41.7%
Er
2.00 · 16.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
0.0347
eV/atom
Corrected total energy
-55.7043
eV
Raw total energy
-55.7043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
18.4521
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

ErTm5 La7Tm LaEr2

Computed at

2023-06-19 01:55:29.016717

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: agm005648708).

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 agm005648708
data_agm005648708
_cell_length_a     5.07284
_cell_length_b     10.77652
_cell_length_c     8.09150
_cell_angle_alpha  98.71134
_cell_angle_beta   71.73169
_cell_angle_gamma  76.38682
_cell_volume       395.90394
_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 0.66766 0.25235 0.41234 1.00000
  La2 La 0.99567 0.25242 0.75625 1.00000
  La3 La 0.00433 0.74758 0.24375 1.00000
  La4 La 0.33234 0.74765 0.58766 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33191 0.50118 0.83500 1.00000
  Er2 Er 0.66809 0.49882 0.16500 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.66953 0.74520 0.91575 1.00000
  Tm3 Tm 0.33240 0.00002 0.33519 1.00000
  Tm4 Tm 0.66760 0.99998 0.66481 1.00000
  Tm5 Tm 0.33047 0.25480 0.08425 1.00000
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