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La4TcRhCl2

Alexandria ALEX

Alex-ID: agm004846887 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La4TcRhCl2
Alex-ID
agm004846887
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
229.11
ų
Cell a
4.1673
Å
Cell b
7.9952
Å
Cell c
7.2009
Å
α angle
72.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TcRhCl2
La
4.00 · 50.0%
Tc
1.00 · 12.5%
Rh
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-1.1384
eV/atom
Corrected total energy
-49.0424
eV
Raw total energy
-49.0424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
4.9135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

La4Tc La3TcCl3 La2RhCl Tc

Computed at

2022-07-13 13:26:22.527474

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: agm004846887).

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 agm004846887
data_agm004846887
_cell_length_a     4.16728
_cell_length_b     7.99521
_cell_length_c     7.20087
_cell_angle_alpha  72.73344
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99967
_cell_volume       229.10830
_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 0.00000 0.70257 0.75503 1.00000
  La2 La 1.00000 0.29743 0.24497 1.00000
  La3 La 0.50000 0.70943 0.26879 1.00000
  La4 La 0.50000 0.29057 0.73121 1.00000
  Tc1 Tc 0.00000 0.49999 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 1.00000 1.00000
  Cl1 Cl 0.00000 0.00000 1.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
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