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La2Tm6Mn

Alexandria ALEX

Alex-ID: agm097367350 · Space group: P4/mmm (#123)

Basic Information

Formula
La2Tm6Mn
Alex-ID
agm097367350
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
276.73
ų
Cell a
5.2156
Å
Cell b
5.2156
Å
Cell c
10.1731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tm6Mn
La
2.00 · 22.2%
Tm
6.00 · 66.7%
Mn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
0.1277
eV/atom
Corrected total energy
-44.7039
eV
Raw total energy
-44.7039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8537
Total magnetisation
0.9539
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Tm2Mn17 LaTm2 Tm

Computed at

2025-04-07 01:48:00

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: agm097367350).

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 agm097367350
data_agm097367350
_cell_length_a     5.21557
_cell_length_b     5.21557
_cell_length_c     10.17305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.72889
_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 0.00000 0.00000 0.74843 1.00000
  La2 La 0.00000 0.00000 0.25157 1.00000
  Tm1 Tm 0.50000 0.50000 0.73941 1.00000
  Tm2 Tm 0.50000 0.50000 0.26059 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.50000 0.50000 1.00000
  Tm5 Tm 0.50000 0.00000 0.00000 1.00000
  Tm6 Tm 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
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