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LaNdEr2Tm5

Alexandria ALEX

Alex-ID: agm005147333 · Space group: I4/mcm (#140)

Basic Information

Formula
LaNdEr2Tm5
Alex-ID
agm005147333
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
580.62
ų
Cell a
8.8554
Å
Cell b
8.8554
Å
Cell c
9.6970
Å
α angle
117.17
°
β angle
117.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdEr2Tm5
La
2.00 · 11.1%
Nd
2.00 · 11.1%
Er
4.00 · 22.2%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2905
eV/atom
Formation energy
0.2807
eV/atom
Corrected total energy
-77.3138
eV
Raw total energy
-77.3138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
24.0303
Total magnetisation
0.0171
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

ErTm5 LaNd ErTm2

Computed at

2023-01-25 17:36:26.304308

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: agm005147333).

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 agm005147333
data_agm005147333
_cell_length_a     8.85539
_cell_length_b     8.85539
_cell_length_c     9.69699
_cell_angle_alpha  117.16825
_cell_angle_beta   117.16825
_cell_angle_gamma  90.00000
_cell_volume       580.62388
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.11389 0.38611 0.00000 1.00000
  Er2 Er 0.61389 0.11389 0.00000 1.00000
  Er3 Er 0.38611 0.88611 1.00000 1.00000
  Er4 Er 0.88611 0.61389 0.00000 1.00000
  Tm1 Tm 0.92667 0.42667 0.25890 1.00000
  Tm2 Tm 0.66777 0.16777 0.74110 1.00000
  Tm3 Tm 0.07333 0.57333 0.74110 1.00000
  Tm4 Tm 0.16777 0.07333 0.74110 1.00000
  Tm5 Tm 0.57333 0.66777 0.74110 1.00000
  Tm6 Tm 0.83223 0.92667 0.25890 1.00000
  Tm7 Tm 0.42667 0.33223 0.25890 1.00000
  Tm8 Tm 0.33223 0.83223 0.25890 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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