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La2Nd2Tm3

Alexandria ALEX

Alex-ID: agm017705945 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Nd2Tm3
Alex-ID
agm017705945
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.53
ų
Cell a
17.6601
Å
Cell b
17.6601
Å
Cell c
17.6601
Å
α angle
168.09
°
β angle
168.09
°
γ angle
16.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2Tm3
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Tm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
0.0271
eV/atom
Corrected total energy
-32.6244
eV
Raw total energy
-32.6244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6773
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_1640_spg2

Decomposition

NdTm2 La3Nd5 LaTm2

Computed at

2025-06-23 11:19:52

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: agm017705945).

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 agm017705945
data_agm017705945
_cell_length_a     17.66008
_cell_length_b     17.66008
_cell_length_c     17.66008
_cell_angle_alpha  168.09106
_cell_angle_beta   168.09106
_cell_angle_gamma  16.87238
_cell_volume       234.52546
_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 0.57073 0.57073 0.00000 1.00000
  La2 La 0.42927 0.42927 0.00000 1.00000
  Nd1 Nd 0.71291 0.71291 0.00000 1.00000
  Nd2 Nd 0.28709 0.28709 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.85788 0.85788 0.00000 1.00000
  Tm3 Tm 0.14212 0.14212 0.00000 1.00000
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