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Ac3(LaEr)4

Alexandria ALEX

Alex-ID: agm005697652 · Space group: Immm (#71)

Basic Information

Formula
Ac3(LaEr)4
Alex-ID
agm005697652
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
402.79
ų
Cell a
3.6774
Å
Cell b
5.8774
Å
Cell c
18.9536
Å
α angle
81.13
°
β angle
84.41
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(LaEr)4
Ac
3.00 · 27.3%
La
4.00 · 36.4%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
0.0631
eV/atom
Corrected total energy
-49.5928
eV
Raw total energy
-49.5928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

La7Er LaEr2 Ac

Computed at

2023-07-02 04:26:07.338130

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: agm005697652).

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 agm005697652
data_agm005697652
_cell_length_a     3.67743
_cell_length_b     5.87739
_cell_length_c     18.95357
_cell_angle_alpha  81.13401
_cell_angle_beta   84.40705
_cell_angle_gamma  89.98825
_cell_volume       402.78968
_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
  Ac1 Ac 0.13745 0.63719 0.72617 1.00000
  Ac2 Ac 0.86253 0.36279 0.27391 1.00000
  Ac3 Ac 0.00001 0.00004 0.99995 1.00000
  La1 La 0.59211 0.09231 0.81628 1.00000
  La2 La 0.26609 0.26602 0.46800 1.00000
  La3 La 0.73403 0.73398 0.53203 1.00000
  La4 La 0.40787 0.90775 0.18373 1.00000
  Er1 Er 0.54593 0.54587 0.90971 1.00000
  Er2 Er 0.45407 0.45421 0.09022 1.00000
  Er3 Er 0.31707 0.81703 0.36544 1.00000
  Er4 Er 0.68298 0.18296 0.63457 1.00000
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