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La2(NdTm)5

Alexandria ALEX

Alex-ID: agm005648438 · Space group: C2/m (#12)

Basic Information

Formula
La2(NdTm)5
Alex-ID
agm005648438
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.33
ų
Cell a
5.0749
Å
Cell b
8.1087
Å
Cell c
10.8529
Å
α angle
72.83
°
β angle
76.48
°
γ angle
71.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(NdTm)5
La
2.00 · 16.7%
Nd
5.00 · 41.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
0.0267
eV/atom
Corrected total energy
-55.7537
eV
Raw total energy
-55.7537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
18.4254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

NdTm2 La3Nd5 LaTm2

Computed at

2023-06-19 01:17:54.656160

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: agm005648438).

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 agm005648438
data_agm005648438
_cell_length_a     5.07493
_cell_length_b     8.10873
_cell_length_c     10.85295
_cell_angle_alpha  72.83121
_cell_angle_beta   76.47886
_cell_angle_gamma  71.76411
_cell_volume       400.32699
_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 0.91804 0.41235 0.75157 1.00000
  La2 La 0.08196 0.58765 0.24843 1.00000
  Nd1 Nd 0.83447 0.83169 0.49937 1.00000
  Nd2 Nd 0.24716 0.75242 0.75325 1.00000
  Nd3 Nd 0.75284 0.24758 0.24675 1.00000
  Nd4 Nd 0.16553 0.16831 0.50063 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.33310 0.33268 0.00112 1.00000
  Tm3 Tm 0.41641 0.91828 0.24889 1.00000
  Tm4 Tm 0.58359 0.08172 0.75111 1.00000
  Tm5 Tm 0.66690 0.66732 0.99888 1.00000
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