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La2Tb5ZnRh2

Alexandria ALEX

Alex-ID: agm030404303 · Space group: P4/mbm (#127)

Basic Information

Formula
La2Tb5ZnRh2
Alex-ID
agm030404303
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
541.63
ų
Cell a
12.0251
Å
Cell b
12.0251
Å
Cell c
3.7456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb5ZnRh2
La
4.00 · 20.0%
Tb
10.00 · 50.0%
Zn
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.4490
eV/atom
Corrected total energy
-106.9743
eV
Raw total energy
-106.9743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_47_spg127

Decomposition

La4Zn3 La4Zn Tb4ZnRh Tb7Rh3

Computed at

2025-02-26 07:34:25

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: agm030404303).

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 agm030404303
data_agm030404303
_cell_length_a     12.02513
_cell_length_b     12.02513
_cell_length_c     3.74563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       541.63206
_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 0.81541 0.31541 0.00000 1.00000
  La2 La 0.18459 0.68459 0.00000 1.00000
  La3 La 0.31541 0.18459 0.00000 1.00000
  La4 La 0.68459 0.81541 0.00000 1.00000
  Tb1 Tb 0.29456 0.44511 0.50000 1.00000
  Tb2 Tb 0.70544 0.55489 0.50000 1.00000
  Tb3 Tb 0.44511 0.70544 0.50000 1.00000
  Tb4 Tb 0.79456 0.05489 0.50000 1.00000
  Tb5 Tb 0.55489 0.29456 0.50000 1.00000
  Tb6 Tb 0.20544 0.94511 0.50000 1.00000
  Tb7 Tb 0.94511 0.79456 0.50000 1.00000
  Tb8 Tb 0.05489 0.20544 0.50000 1.00000
  Tb9 Tb 0.00000 0.50000 0.50000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.36814 0.86814 0.00000 1.00000
  Rh2 Rh 0.63186 0.13186 0.00000 1.00000
  Rh3 Rh 0.86814 0.63186 0.00000 1.00000
  Rh4 Rh 0.13186 0.36814 0.00000 1.00000
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