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Ac7La3Er2

Alexandria ALEX

Alex-ID: agm005607434 · Space group: P2/m (#10)

Basic Information

Formula
Ac7La3Er2
Alex-ID
agm005607434
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
490.22
ų
Cell a
3.7839
Å
Cell b
6.9775
Å
Cell c
19.2160
Å
α angle
75.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7La3Er2
Ac
7.00 · 58.3%
La
3.00 · 25.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
0.1097
eV/atom
Corrected total energy
-51.3504
eV
Raw total energy
-51.3504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
19.4660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

La7Er LaEr2 Ac

Computed at

2023-06-13 11:26:38.340789

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: agm005607434).

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 agm005607434
data_agm005607434
_cell_length_a     3.78390
_cell_length_b     6.97745
_cell_length_c     19.21601
_cell_angle_alpha  75.07095
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.21538
_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 0.50000 0.24175 0.50563 1.00000
  Ac2 Ac 0.50000 0.75825 0.49437 1.00000
  Ac3 Ac 0.00000 0.55691 0.17231 1.00000
  Ac4 Ac 0.00000 0.00000 0.00000 1.00000
  Ac5 Ac 0.00000 0.44309 0.82769 1.00000
  Ac6 Ac 0.50000 0.94688 0.82448 1.00000
  Ac7 Ac 0.50000 0.05312 0.17552 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.12090 0.34155 1.00000
  La3 La 0.00000 0.87910 0.65845 1.00000
  Er1 Er 0.50000 0.61389 0.33119 1.00000
  Er2 Er 0.50000 0.38611 0.66881 1.00000
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