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La2Nd2SmTm2

Alexandria ALEX

Alex-ID: agm018819554 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Nd2SmTm2
Alex-ID
agm018819554
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.70
ų
Cell a
17.9849
Å
Cell b
17.9849
Å
Cell c
17.9849
Å
α angle
168.31
°
β angle
168.31
°
γ angle
16.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2SmTm2
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Sm
1.00 · 14.3%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-32.8679
eV
Raw total energy
-32.8679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3216
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

LaTm2 La3NdSm4 Nd6SmTm2 LaNd

Computed at

2025-06-18 04:22:44

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: agm018819554).

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 agm018819554
data_agm018819554
_cell_length_a     17.98486
_cell_length_b     17.98486
_cell_length_c     17.98486
_cell_angle_alpha  168.31276
_cell_angle_beta   168.31276
_cell_angle_gamma  16.55716
_cell_volume       238.69533
_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 0.21325 0.21325 0.00000 1.00000
  La2 La 0.78675 0.78675 1.00000 1.00000
  Nd1 Nd 0.07223 0.07223 0.00000 1.00000
  Nd2 Nd 0.92777 0.92777 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.35906 0.35906 0.00000 1.00000
  Tm2 Tm 0.64094 0.64094 1.00000 1.00000
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