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La2NdSmTm5

Alexandria ALEX

Alex-ID: agm005164404 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La2NdSmTm5
Alex-ID
agm005164404
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
586.61
ų
Cell a
8.6469
Å
Cell b
8.6469
Å
Cell c
9.9468
Å
α angle
115.76
°
β angle
115.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdSmTm5
La
4.00 · 22.2%
Nd
2.00 · 11.1%
Sm
2.00 · 11.1%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2550
eV/atom
Formation energy
0.2486
eV/atom
Corrected total energy
-78.9425
eV
Raw total energy
-78.9425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

LaTm2 NdSmTm4 La3NdSm4 Nd6SmTm2

Computed at

2023-01-07 23:47:34.798402

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: agm005164404).

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 agm005164404
data_agm005164404
_cell_length_a     8.64688
_cell_length_b     8.64688
_cell_length_c     9.94679
_cell_angle_alpha  115.76345
_cell_angle_beta   115.76345
_cell_angle_gamma  90.00000
_cell_volume       586.60851
_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 0.11753 0.38247 0.00000 1.00000
  La2 La 0.61753 0.11753 1.00000 1.00000
  La3 La 0.38247 0.88247 0.00000 1.00000
  La4 La 0.88247 0.61753 0.00000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Tm1 Tm 0.92693 0.42693 0.28086 1.00000
  Tm2 Tm 0.64607 0.14607 0.71914 1.00000
  Tm3 Tm 0.07307 0.57307 0.71914 1.00000
  Tm4 Tm 0.14607 0.07307 0.71914 1.00000
  Tm5 Tm 0.57307 0.64607 0.71914 1.00000
  Tm6 Tm 0.85393 0.92693 0.28086 1.00000
  Tm7 Tm 0.42693 0.35393 0.28086 1.00000
  Tm8 Tm 0.35393 0.85393 0.28086 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
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