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LaEr5TmSc2

Alexandria ALEX

Alex-ID: agm005161897 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LaEr5TmSc2
Alex-ID
agm005161897
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
552.99
ų
Cell a
5.5648
Å
Cell b
11.1347
Å
Cell c
9.2170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaEr5TmSc2
La
2.00 · 11.1%
Er
10.00 · 55.6%
Tm
2.00 · 11.1%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1807
eV/atom
Formation energy
0.1741
eV/atom
Corrected total energy
-86.6193
eV
Raw total energy
-86.6193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
25.6146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Er2Tm Er5Tm LaEr2 Sc

Computed at

2023-01-19 13:53:57.818485

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: agm005161897).

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 agm005161897
data_agm005161897
_cell_length_a     5.56479
_cell_length_b     11.13475
_cell_length_c     9.21705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.47065
_cell_volume       552.99346
_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 0.81546 0.63092 0.51599 1.00000
  La2 La 0.18454 0.36908 0.01599 1.00000
  Er1 Er 0.39256 0.78511 0.04886 1.00000
  Er2 Er 0.73500 0.47000 0.83425 1.00000
  Er3 Er 0.46850 0.93700 0.75019 1.00000
  Er4 Er 0.30958 0.61917 0.72116 1.00000
  Er5 Er 0.99382 0.98764 0.52065 1.00000
  Er6 Er 0.60744 0.21489 0.54886 1.00000
  Er7 Er 0.26500 0.53000 0.33425 1.00000
  Er8 Er 0.53150 0.06300 0.25019 1.00000
  Er9 Er 0.69042 0.38083 0.22116 1.00000
  Er10 Er 0.00618 0.01236 0.02065 1.00000
  Tm1 Tm 0.59637 0.19274 0.92024 1.00000
  Tm2 Tm 0.40363 0.80726 0.42024 1.00000
  Sc1 Sc 0.88685 0.77370 0.82307 1.00000
  Sc2 Sc 0.14323 0.28646 0.68956 1.00000
  Sc3 Sc 0.11315 0.22630 0.32307 1.00000
  Sc4 Sc 0.85677 0.71354 0.18956 1.00000
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