Navigation

HEAS Data Platform · Materials Science Database

LaTb5Er2Tm

Alexandria ALEX

Alex-ID: agm005165153 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LaTb5Er2Tm
Alex-ID
agm005165153
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
586.78
ų
Cell a
5.6224
Å
Cell b
10.3185
Å
Cell c
10.5120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb5Er2Tm
La
2.00 · 11.1%
Tb
10.00 · 55.6%
Er
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1716
eV/atom
Formation energy
0.1664
eV/atom
Corrected total energy
-80.3780
eV
Raw total energy
-80.3780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
29.8881
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

ErTm5 Tb5Er La3Tb5 LaEr2

Computed at

2023-01-08 09:42:46.034393

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: agm005165153).

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 agm005165153
data_agm005165153
_cell_length_a     5.62238
_cell_length_b     10.31850
_cell_length_c     10.51199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.80960
_cell_volume       586.77871
_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 0.58316 0.16632 0.95090 1.00000
  La2 La 0.41684 0.83368 0.45090 1.00000
  Tb1 Tb 0.38466 0.76931 0.02290 1.00000
  Tb2 Tb 0.71955 0.43911 0.81513 1.00000
  Tb3 Tb 0.47967 0.95934 0.73815 1.00000
  Tb4 Tb 0.29722 0.59443 0.70912 1.00000
  Tb5 Tb 0.98264 0.96528 0.52376 1.00000
  Tb6 Tb 0.61534 0.23069 0.52290 1.00000
  Tb7 Tb 0.28045 0.56089 0.31513 1.00000
  Tb8 Tb 0.52033 0.04066 0.23815 1.00000
  Tb9 Tb 0.70278 0.40557 0.20912 1.00000
  Tb10 Tb 0.01736 0.03472 0.02376 1.00000
  Er1 Er 0.88624 0.77247 0.81809 1.00000
  Er2 Er 0.11232 0.22464 0.73343 1.00000
  Er3 Er 0.11376 0.22753 0.31809 1.00000
  Er4 Er 0.88768 0.77536 0.23343 1.00000
  Tm1 Tm 0.80062 0.60123 0.51249 1.00000
  Tm2 Tm 0.19938 0.39877 0.01249 1.00000
Get direct link