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La4Er2Sc

Alexandria ALEX

Alex-ID: agm006000258 · Space group: P-1 (#2)

Basic Information

Formula
La4Er2Sc
Alex-ID
agm006000258
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
462.55
ų
Cell a
8.0459
Å
Cell b
12.3757
Å
Cell c
6.2643
Å
α angle
80.37
°
β angle
105.12
°
γ angle
129.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Er2Sc
La
8.00 · 57.1%
Er
4.00 · 28.6%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
0.0437
eV/atom
Corrected total energy
-69.7226
eV
Raw total energy
-69.7226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
22.0446
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_1232_spg2

Decomposition

La7Er LaEr2 Sc

Computed at

2023-10-16 07:09:55

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: agm006000258).

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 agm006000258
data_agm006000258
_cell_length_a     8.04593
_cell_length_b     12.37572
_cell_length_c     6.26433
_cell_angle_alpha  80.37453
_cell_angle_beta   105.11646
_cell_angle_gamma  129.81397
_cell_volume       462.55220
_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 0.80972 0.66172 0.54319 1.00000
  La2 La 0.51157 0.08806 0.95693 1.00000
  La3 La 0.08902 0.23089 0.10159 1.00000
  La4 La 0.22670 0.01399 0.39521 1.00000
  La5 La 0.79903 0.15332 0.53879 1.00000
  La6 La 0.23262 0.51925 0.39852 1.00000
  La7 La 0.09457 0.73588 0.10466 1.00000
  La8 La 0.52251 0.59688 0.96109 1.00000
  Er1 Er 0.66068 0.87500 0.25014 1.00000
  Er2 Er 0.37636 0.30184 0.68000 1.00000
  Er3 Er 0.94513 0.44811 0.82000 1.00000
  Er4 Er 0.66074 0.37499 0.24989 1.00000
  Sc1 Sc 0.38564 0.80503 0.68243 1.00000
  Sc2 Sc 0.93569 0.94503 0.81756 1.00000
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