Navigation

HEAS Data Platform · Materials Science Database

La2Tb4Ge3H2

Alexandria ALEX

Alex-ID: agm004489134 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Tb4Ge3H2
Alex-ID
agm004489134
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
258.17
ų
Cell a
4.6364
Å
Cell b
4.6364
Å
Cell c
12.4496
Å
α angle
100.73
°
β angle
100.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb4Ge3H2
La
2.00 · 18.2%
Tb
4.00 · 36.4%
Ge
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-0.6555
eV/atom
Corrected total energy
-55.9260
eV
Raw total energy
-55.9260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.3539
Total magnetisation
0.0135
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

La4Ge3 Tb5Ge3 TbH2 La

Computed at

2022-06-17 21:20:38.263732

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: agm004489134).

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 agm004489134
data_agm004489134
_cell_length_a     4.63642
_cell_length_b     4.63642
_cell_length_c     12.44956
_cell_angle_alpha  100.73158
_cell_angle_beta   100.73158
_cell_angle_gamma  90.00000
_cell_volume       258.17452
_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 0.29954 0.29954 0.59908 1.00000
  La2 La 0.70046 0.70046 0.40092 1.00000
  Tb1 Tb 0.42134 0.92134 0.84269 1.00000
  Tb2 Tb 0.92134 0.42134 0.84269 1.00000
  Tb3 Tb 0.07866 0.57866 0.15731 1.00000
  Tb4 Tb 0.57866 0.07866 0.15731 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.16722 0.16722 0.33444 1.00000
  Ge3 Ge 0.83278 0.83278 0.66556 1.00000
  H1 H 0.40544 0.40544 0.81087 1.00000
  H2 H 0.59456 0.59456 0.18913 1.00000
Get direct link