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La8Tm5Sc

Alexandria ALEX

Alex-ID: agm006106550 · Space group: C2 (#5)

Basic Information

Formula
La8Tm5Sc
Alex-ID
agm006106550
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
478.94
ų
Cell a
8.6226
Å
Cell b
8.5699
Å
Cell c
8.6227
Å
α angle
114.27
°
β angle
100.17
°
γ angle
114.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Tm5Sc
La
8.00 · 57.1%
Tm
5.00 · 35.7%
Sc
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
0.1594
eV/atom
Corrected total energy
-65.8775
eV
Raw total energy
-65.8775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
21.0225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

La7Tm LaTm2 Sc

Computed at

2023-08-11 09:59:14.678041

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: agm006106550).

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 agm006106550
data_agm006106550
_cell_length_a     8.62264
_cell_length_b     8.56995
_cell_length_c     8.62267
_cell_angle_alpha  114.27326
_cell_angle_beta   100.16643
_cell_angle_gamma  114.67502
_cell_volume       478.93749
_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 0.20240 0.74019 0.07385 1.00000
  La2 La 0.08906 0.22441 0.75370 1.00000
  La3 La 0.66100 0.23832 0.32774 1.00000
  La4 La 0.69656 0.45860 0.93530 1.00000
  La5 La 0.47670 0.54140 0.23796 1.00000
  La6 La 0.52929 0.77559 0.86465 1.00000
  La7 La 0.33365 0.25981 0.46221 1.00000
  La8 La 0.08942 0.76168 0.42268 1.00000
  Tm1 Tm 0.95536 0.24856 0.09285 1.00000
  Tm2 Tm 0.85477 0.95814 0.28470 1.00000
  Tm3 Tm 0.84429 0.75144 0.70680 1.00000
  Tm4 Tm 0.60050 0.00001 0.60049 1.00000
  Tm5 Tm 0.32656 0.04186 0.89663 1.00000
  Sc1 Sc 0.09043 0.50000 0.59043 1.00000
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