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Ac2La8Tm3

Alexandria ALEX

Alex-ID: agm005607945 · Space group: C2/m (#12)

Basic Information

Formula
Ac2La8Tm3
Alex-ID
agm005607945
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
480.84
ų
Cell a
6.2973
Å
Cell b
9.1482
Å
Cell c
9.1482
Å
α angle
82.14
°
β angle
72.92
°
γ angle
72.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La8Tm3
Ac
2.00 · 15.4%
La
8.00 · 61.5%
Tm
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
0.1607
eV/atom
Corrected total energy
-58.9615
eV
Raw total energy
-58.9615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

La7Tm LaTm2 Ac

Computed at

2023-06-16 00:05:41.012092

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: agm005607945).

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 agm005607945
data_agm005607945
_cell_length_a     6.29730
_cell_length_b     9.14817
_cell_length_c     9.14817
_cell_angle_alpha  82.14276
_cell_angle_beta   72.92358
_cell_angle_gamma  72.92358
_cell_volume       480.83505
_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
  Ac1 Ac 0.32301 0.31001 0.31001 1.00000
  Ac2 Ac 0.67699 0.68999 0.68999 1.00000
  La1 La 0.25948 0.58036 0.58036 1.00000
  La2 La 0.74052 0.41964 0.41964 1.00000
  La3 La 0.89457 0.13640 0.13640 1.00000
  La4 La 0.10543 0.86360 0.86360 1.00000
  La5 La 0.64882 0.60023 0.08866 1.00000
  La6 La 0.64882 0.08866 0.60023 1.00000
  La7 La 0.35118 0.91134 0.39977 1.00000
  La8 La 0.35118 0.39977 0.91134 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 1.00000 0.26258 0.73742 1.00000
  Tm3 Tm 0.00000 0.73742 0.26258 1.00000
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