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Ac6LaEr2

Alexandria ALEX

Alex-ID: agm005647084 · Space group: C2/c (#15)

Basic Information

Formula
Ac6LaEr2
Alex-ID
agm005647084
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
754.92
ų
Cell a
8.8861
Å
Cell b
9.2616
Å
Cell c
9.2616
Å
α angle
83.87
°
β angle
93.75
°
γ angle
93.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6LaEr2
Ac
12.00 · 66.7%
La
2.00 · 11.1%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2039
eV/atom
Formation energy
0.2010
eV/atom
Corrected total energy
-73.7887
eV
Raw total energy
-73.7887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.9154
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_2777_spg15

Decomposition

LaEr2 Ac

Computed at

2023-07-14 04:14:24.129695

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: agm005647084).

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 agm005647084
data_agm005647084
_cell_length_a     8.88608
_cell_length_b     9.26157
_cell_length_c     9.26157
_cell_angle_alpha  83.86835
_cell_angle_beta   93.75460
_cell_angle_gamma  93.75460
_cell_volume       754.91551
_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 0.63400 0.58411 0.65465 1.00000
  Ac2 Ac 0.86600 0.34535 0.41589 1.00000
  Ac3 Ac 0.36600 0.41589 0.34535 1.00000
  Ac4 Ac 0.13400 0.65465 0.58411 1.00000
  Ac5 Ac 0.83964 0.89549 0.39959 1.00000
  Ac6 Ac 0.66036 0.60041 0.10451 1.00000
  Ac7 Ac 0.16036 0.10451 0.60041 1.00000
  Ac8 Ac 0.33964 0.39959 0.89549 1.00000
  Ac9 Ac 0.08498 0.67386 0.11910 1.00000
  Ac10 Ac 0.41502 0.88090 0.32614 1.00000
  Ac11 Ac 0.91502 0.32614 0.88090 1.00000
  Ac12 Ac 0.58498 0.11910 0.67386 1.00000
  La1 La 0.25000 0.03660 0.96340 1.00000
  La2 La 0.75000 0.96340 0.03660 1.00000
  Er1 Er 0.40812 0.78743 0.85175 1.00000
  Er2 Er 0.09188 0.14825 0.21257 1.00000
  Er3 Er 0.59188 0.21257 0.14825 1.00000
  Er4 Er 0.90812 0.85175 0.78743 1.00000
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