Navigation

HEAS Data Platform · Materials Science Database

La2Sm2HoTm2

Alexandria ALEX

Alex-ID: agm004555893 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm2HoTm2
Alex-ID
agm004555893
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.97
ų
Cell a
5.1174
Å
Cell b
6.2656
Å
Cell c
8.0459
Å
α angle
97.65
°
β angle
90.00
°
γ angle
114.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm2HoTm2
La
2.00 · 28.6%
Sm
2.00 · 28.6%
Ho
1.00 · 14.3%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
0.0325
eV/atom
Corrected total energy
-32.5958
eV
Raw total energy
-32.5958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_140_spg12

Decomposition

LaSm HoTm5 La3Sm5 LaHo2

Computed at

2022-06-23 10:52:03.526060

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: agm004555893).

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 agm004555893
data_agm004555893
_cell_length_a     5.11745
_cell_length_b     6.26556
_cell_length_c     8.04592
_cell_angle_alpha  97.64564
_cell_angle_beta   90.00000
_cell_angle_gamma  114.10302
_cell_volume       232.97415
_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 0.14319 0.28637 0.42702 1.00000
  La2 La 0.85681 0.71363 0.57298 1.00000
  Sm1 Sm 0.57046 0.14092 0.72155 1.00000
  Sm2 Sm 0.42954 0.85908 0.27845 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.71599 0.43198 0.13729 1.00000
  Tm2 Tm 0.28401 0.56802 0.86271 1.00000
Get direct link