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La2Nd2TmRh2

Alexandria ALEX

Alex-ID: agm016188773 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd2TmRh2
Alex-ID
agm016188773
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.15
ų
Cell a
6.4158
Å
Cell b
6.4158
Å
Cell c
8.9317
Å
α angle
70.87
°
β angle
109.13
°
γ angle
144.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2TmRh2
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Tm
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.5087
eV/atom
Corrected total energy
-42.1352
eV
Raw total energy
-42.1352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_480_spg2

Decomposition

Nd3Rh La7Rh3 Tm5Rh3 Nd

Computed at

2025-06-27 05:49:49

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: agm016188773).

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 agm016188773
data_agm016188773
_cell_length_a     6.41577
_cell_length_b     6.41577
_cell_length_c     8.93173
_cell_angle_alpha  70.86962
_cell_angle_beta   109.13038
_cell_angle_gamma  144.77082
_cell_volume       199.14680
_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 0.66486 0.33514 0.30427 1.00000
  La2 La 0.33514 0.66486 0.69573 1.00000
  Nd1 Nd 0.87909 0.12091 0.08089 1.00000
  Nd2 Nd 0.12091 0.87909 0.91911 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33760 0.66240 0.31236 1.00000
  Rh2 Rh 0.66240 0.33760 0.68764 1.00000
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