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La5TmZn6

Alexandria ALEX

Alex-ID: agm064898413 · Space group: Immm (#71)

Basic Information

Formula
La5TmZn6
Alex-ID
agm064898413
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
308.60
ų
Cell a
9.1260
Å
Cell b
9.1260
Å
Cell c
9.1260
Å
α angle
146.61
°
β angle
131.89
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5TmZn6
La
5.00 · 41.7%
Tm
1.00 · 8.3%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.3075
eV/atom
Corrected total energy
-40.4686
eV
Raw total energy
-40.4686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
13.2159
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmZn LaZn

Computed at

2025-01-07 06:52:17

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: agm064898413).

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 agm064898413
data_agm064898413
_cell_length_a     9.12604
_cell_length_b     9.12604
_cell_length_c     9.12604
_cell_angle_alpha  146.60792
_cell_angle_beta   131.88867
_cell_angle_gamma  59.82722
_cell_volume       308.60444
_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 0.32837 0.32837 0.00000 1.00000
  La2 La 0.16556 0.66556 0.50000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.83444 0.33444 0.50000 1.00000
  La5 La 0.67163 0.67163 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.89661 0.15904 0.73757 1.00000
  Zn2 Zn 0.42147 0.15904 0.26243 1.00000
  Zn3 Zn 0.72546 0.50000 0.22546 1.00000
  Zn4 Zn 0.27454 0.50000 0.77454 1.00000
  Zn5 Zn 0.57853 0.84096 0.73757 1.00000
  Zn6 Zn 0.10339 0.84096 0.26243 1.00000
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