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La11Tm

Alexandria ALEX

Alex-ID: agm062977412 · Space group: P-1 (#2)

Basic Information

Formula
La11Tm
Alex-ID
agm062977412
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
431.96
ų
Cell a
7.3947
Å
Cell b
8.2787
Å
Cell c
8.2983
Å
α angle
95.80
°
β angle
102.70
°
γ angle
116.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La11Tm
La
11.00 · 91.7%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
0.0101
eV/atom
Corrected total energy
-58.5525
eV
Raw total energy
-58.5525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
22.0055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_69_spg1

Decomposition

La15Tm La7Tm

Computed at

2025-02-05 11:48:52

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: agm062977412).

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 agm062977412
data_agm062977412
_cell_length_a     7.39475
_cell_length_b     8.27866
_cell_length_c     8.29834
_cell_angle_alpha  95.80485
_cell_angle_beta   102.70227
_cell_angle_gamma  116.46384
_cell_volume       431.96372
_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 0.50255 0.66813 0.66784 1.00000
  La2 La 0.49745 0.33187 0.33216 1.00000
  La3 La 0.24906 0.83489 0.33154 1.00000
  La4 La 0.75094 0.16511 0.66846 1.00000
  La5 La 0.24719 0.49678 0.99970 1.00000
  La6 La 0.75281 0.50322 0.00030 1.00000
  La7 La 0.00021 0.33126 0.33198 1.00000
  La8 La 0.99979 0.66874 0.66802 1.00000
  La9 La 0.75131 0.83345 0.33066 1.00000
  La10 La 0.50000 0.00000 0.00000 1.00000
  La11 La 0.24869 0.16655 0.66934 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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