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LaNd2(ErTm2)2

Alexandria ALEX

Alex-ID: agm034786041 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaNd2(ErTm2)2
Alex-ID
agm034786041
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.67
ų
Cell a
9.4991
Å
Cell b
9.4991
Å
Cell c
9.5258
Å
α angle
64.75
°
β angle
115.25
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2(ErTm2)2
La
1.00 · 11.1%
Nd
2.00 · 22.2%
Er
2.00 · 22.2%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.0029
eV/atom
Corrected total energy
-41.5099
eV
Raw total energy
-41.5099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_499_spg12

Decomposition

La3Nd5 Nd ErTm2

Computed at

2024-12-11 00:58:07

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: agm034786041).

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 agm034786041
data_agm034786041
_cell_length_a     9.49913
_cell_length_b     9.49913
_cell_length_c     9.52577
_cell_angle_alpha  64.74916
_cell_angle_beta   115.25084
_cell_angle_gamma  158.18749
_cell_volume       287.66842
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33266 0.66734 0.99840 1.00000
  Nd2 Nd 0.66734 0.33266 0.00160 1.00000
  Er1 Er 0.85308 0.14692 0.33815 1.00000
  Er2 Er 0.14692 0.85308 0.66185 1.00000
  Tm1 Tm 0.81358 0.18642 0.66113 1.00000
  Tm2 Tm 0.18642 0.81358 0.33887 1.00000
  Tm3 Tm 0.51960 0.48040 0.33856 1.00000
  Tm4 Tm 0.48040 0.51960 0.66144 1.00000
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