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La2Tm5Mn2

Alexandria ALEX

Alex-ID: agm009658564 · Space group: C2/m (#12)

Basic Information

Formula
La2Tm5Mn2
Alex-ID
agm009658564
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.34
ų
Cell a
8.5311
Å
Cell b
8.5311
Å
Cell c
9.3916
Å
α angle
64.40
°
β angle
64.40
°
γ angle
23.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tm5Mn2
La
2.00 · 22.2%
Tm
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
0.1332
eV/atom
Corrected total energy
-49.3526
eV
Raw total energy
-49.3526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
10.4040
Total magnetisation
6.1113
μB

Additional Information

Prototype ID

A2B2C5_437_spg12

Decomposition

Tm2Mn17 LaTm2 Tm

Computed at

2024-03-17 11:51:01.172441

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: agm009658564).

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 agm009658564
data_agm009658564
_cell_length_a     8.53107
_cell_length_b     8.53107
_cell_length_c     9.39158
_cell_angle_alpha  64.39668
_cell_angle_beta   64.39668
_cell_angle_gamma  23.99320
_cell_volume       249.34104
_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 0.43792 0.43792 0.35690 1.00000
  La2 La 0.56208 0.56208 0.64310 1.00000
  Tm1 Tm 0.34454 0.34454 0.93554 1.00000
  Tm2 Tm 0.65546 0.65546 0.06446 1.00000
  Tm3 Tm 0.24181 0.24181 0.69542 1.00000
  Tm4 Tm 0.75819 0.75819 0.30458 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.09168 0.09168 0.35752 1.00000
  Mn2 Mn 0.90832 0.90832 0.64248 1.00000
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