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La2Er5Tm12

Alexandria ALEX

Alex-ID: agm005659402 · Space group: P-1 (#2)

Basic Information

Formula
La2Er5Tm12
Alex-ID
agm005659402
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
590.45
ų
Cell a
6.0437
Å
Cell b
11.7055
Å
Cell c
14.0716
Å
α angle
141.64
°
β angle
79.70
°
γ angle
106.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Er5Tm12
La
2.00 · 10.5%
Er
5.00 · 26.3%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
0.0596
eV/atom
Corrected total energy
-85.1943
eV
Raw total energy
-85.1943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.1520
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_414_spg2

Decomposition

ErTm5 La7Tm LaEr2

Computed at

2023-06-26 01:04:01.737071

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: agm005659402).

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 agm005659402
data_agm005659402
_cell_length_a     6.04370
_cell_length_b     11.70549
_cell_length_c     14.07158
_cell_angle_alpha  141.64428
_cell_angle_beta   79.70362
_cell_angle_gamma  106.55717
_cell_volume       590.45094
_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 0.79417 0.05394 0.97304 1.00000
  La2 La 0.20583 0.94606 0.02696 1.00000
  Er1 Er 0.35931 0.67915 0.65401 1.00000
  Er2 Er 0.40109 0.64134 0.19096 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.59891 0.35866 0.80904 1.00000
  Er5 Er 0.64069 0.32085 0.34599 1.00000
  Tm1 Tm 0.00944 0.73458 0.12624 1.00000
  Tm2 Tm 0.19900 0.47034 0.76126 1.00000
  Tm3 Tm 0.78043 0.57367 0.70827 1.00000
  Tm4 Tm 0.93644 0.78399 0.59959 1.00000
  Tm5 Tm 0.48944 0.88591 0.55371 1.00000
  Tm6 Tm 0.39172 0.16464 0.92577 1.00000
  Tm7 Tm 0.60828 0.83536 0.07423 1.00000
  Tm8 Tm 0.06356 0.21601 0.40041 1.00000
  Tm9 Tm 0.51056 0.11409 0.44629 1.00000
  Tm10 Tm 0.80100 0.52966 0.23874 1.00000
  Tm11 Tm 0.21957 0.42633 0.29173 1.00000
  Tm12 Tm 0.99056 0.26542 0.87376 1.00000
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