Navigation

HEAS Data Platform · Materials Science Database

La2Tm4Zn

Alexandria ALEX

Alex-ID: agm017403312 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Tm4Zn
Alex-ID
agm017403312
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.89
ų
Cell a
16.7137
Å
Cell b
16.7137
Å
Cell c
16.7137
Å
α angle
167.79
°
β angle
167.79
°
γ angle
17.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tm4Zn
La
2.00 · 28.6%
Tm
4.00 · 57.1%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.0728
eV/atom
Corrected total energy
-29.5284
eV
Raw total energy
-29.5284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
10.3911
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_3774_spg2

Decomposition

La7Tm LaTm2 Tm2Zn

Computed at

2025-06-22 09:01:00

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: agm017403312).

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 agm017403312
data_agm017403312
_cell_length_a     16.71370
_cell_length_b     16.71370
_cell_length_c     16.71370
_cell_angle_alpha  167.78805
_cell_angle_beta   167.78805
_cell_angle_gamma  17.30332
_cell_volume       208.89488
_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 0.36664 0.36664 0.00000 1.00000
  La2 La 0.63336 0.63336 0.00000 1.00000
  Tm1 Tm 0.05272 0.05272 0.00000 1.00000
  Tm2 Tm 0.94728 0.94728 0.00000 1.00000
  Tm3 Tm 0.21333 0.21333 0.00000 1.00000
  Tm4 Tm 0.78667 0.78667 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
Get direct link