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LaTmZn

Alexandria ALEX

Alex-ID: agm017889262 · Space group: P4mm (#99)

Basic Information

Formula
LaTmZn
Alex-ID
agm017889262
Elements
3
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
161.57
ų
Cell a
3.5789
Å
Cell b
3.5789
Å
Cell c
12.6140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTmZn
La
2.00 · 33.3%
Tm
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.2164
eV/atom
Corrected total energy
-22.6524
eV
Raw total energy
-22.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.0684
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC_171_spg129

Decomposition

TmZn La

Computed at

2025-04-14 13:55:27

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: agm017889262).

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 agm017889262
data_agm017889262
_cell_length_a     3.57895
_cell_length_b     3.57895
_cell_length_c     12.61400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.57079
_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 0.50000 0.50000 0.18311 1.00000
  La2 La 0.00000 0.00000 0.40894 1.00000
  Tm1 Tm 0.00000 0.00000 0.70103 1.00000
  Tm2 Tm 0.00000 0.00000 0.97448 1.00000
  Zn1 Zn 0.50000 0.50000 0.83751 1.00000
  Zn2 Zn 0.50000 0.50000 0.57029 1.00000
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