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La5Nd2Tm

Alexandria ALEX

Alex-ID: agm040155893 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La5Nd2Tm
Alex-ID
agm040155893
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
284.61
ų
Cell a
11.0525
Å
Cell b
11.0525
Å
Cell c
11.0525
Å
α angle
152.64
°
β angle
152.64
°
γ angle
39.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Nd2Tm
La
5.00 · 62.5%
Nd
2.00 · 25.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-38.5323
eV
Raw total energy
-38.5323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_190_spg12

Decomposition

La2Nd La5Nd LaTm2

Computed at

2025-03-16 06:11:11

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: agm040155893).

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 agm040155893
data_agm040155893
_cell_length_a     11.05251
_cell_length_b     11.05251
_cell_length_c     11.05251
_cell_angle_alpha  152.64290
_cell_angle_beta   152.64290
_cell_angle_gamma  39.07519
_cell_volume       284.61380
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.87570 0.37570 0.50000 1.00000
  La3 La 0.37570 0.87570 0.50000 1.00000
  La4 La 0.12430 0.62430 0.50000 1.00000
  La5 La 0.62430 0.12430 0.50000 1.00000
  Nd1 Nd 0.74899 0.74899 0.00000 1.00000
  Nd2 Nd 0.25101 0.25101 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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