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LaTbSmEr

Alexandria ALEX

Alex-ID: agm005178933 · Space group: Cm (#8)

Basic Information

Formula
LaTbSmEr
Alex-ID
agm005178933
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
134.21
ų
Cell a
3.7940
Å
Cell b
5.9224
Å
Cell c
6.9204
Å
α angle
115.33
°
β angle
74.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbSmEr
La
1.00 · 25.0%
Tb
1.00 · 25.0%
Sm
1.00 · 25.0%
Er
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
0.1068
eV/atom
Corrected total energy
-18.4190
eV
Raw total energy
-18.4190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
7.0697
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD_1541_spg44

Decomposition

LaEr2 La3Sm5 Tb4SmEr LaSm

Computed at

2022-07-10 13:56:34.253452

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: agm005178933).

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 agm005178933
data_agm005178933
_cell_length_a     3.79403
_cell_length_b     5.92243
_cell_length_c     6.92041
_cell_angle_alpha  115.33411
_cell_angle_beta   74.44084
_cell_angle_gamma  90.00000
_cell_volume       134.21394
_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 0.37685 0.14403 0.28806 1.00000
  Tb1 Tb 0.68080 0.40202 0.80404 1.00000
  Sm1 Sm 0.21070 0.87944 0.75887 1.00000
  Er1 Er 0.91755 0.63917 0.27834 1.00000
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