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La2Ho(Er2Tm)3

Alexandria ALEX

Alex-ID: agm004656229 · Space group: C2/m (#12)

Basic Information

Formula
La2Ho(Er2Tm)3
Alex-ID
agm004656229
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.59
ų
Cell a
6.1441
Å
Cell b
6.1441
Å
Cell c
11.7270
Å
α angle
95.01
°
β angle
95.01
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ho(Er2Tm)3
La
2.00 · 16.7%
Ho
1.00 · 8.3%
Er
6.00 · 50.0%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-54.8848
eV
Raw total energy
-54.8848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
17.0628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Er2Tm LaHo2 LaEr2 ErTm2

Computed at

2022-07-24 20:02:27.845857

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: agm004656229).

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 agm004656229
data_agm004656229
_cell_length_a     6.14412
_cell_length_b     6.14412
_cell_length_c     11.72704
_cell_angle_alpha  95.00773
_cell_angle_beta   95.00773
_cell_angle_gamma  119.97854
_cell_volume       377.58561
_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 0.33356 0.66644 0.00000 1.00000
  La2 La 0.66644 0.33356 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.91425 0.58216 0.74453 1.00000
  Er2 Er 0.75381 0.75381 0.25563 1.00000
  Er3 Er 0.08575 0.41784 0.25547 1.00000
  Er4 Er 0.58216 0.91425 0.74453 1.00000
  Er5 Er 0.24619 0.24619 0.74437 1.00000
  Er6 Er 0.41784 0.08575 0.25547 1.00000
  Tm1 Tm 0.16640 0.83360 0.50000 1.00000
  Tm2 Tm 0.83360 0.16640 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
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