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Ac(Er3Tm)2

Alexandria ALEX

Alex-ID: agm005684348 · Space group: P-6m2 (#187)

Basic Information

Formula
Ac(Er3Tm)2
Alex-ID
agm005684348
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
291.74
ų
Cell a
3.5954
Å
Cell b
3.5954
Å
Cell c
26.0602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Er3Tm)2
Ac
1.00 · 11.1%
Er
6.00 · 66.7%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
0.0806
eV/atom
Corrected total energy
-39.7029
eV
Raw total energy
-39.7029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.5802
Total magnetisation
1.6815
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

Er2Tm Er5Tm Ac

Computed at

2023-07-14 09:56:38.408241

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: agm005684348).

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 agm005684348
data_agm005684348
_cell_length_a     3.59536
_cell_length_b     3.59536
_cell_length_c     26.06022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       291.73748
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33333 0.66667 0.88122 1.00000
  Er2 Er 0.00000 0.00000 0.43575 1.00000
  Er3 Er 0.00000 0.00000 0.77535 1.00000
  Er4 Er 0.00000 0.00000 0.22465 1.00000
  Er5 Er 0.00000 0.00000 0.56425 1.00000
  Er6 Er 0.33333 0.66667 0.11878 1.00000
  Tm1 Tm 0.33333 0.66667 0.33118 1.00000
  Tm2 Tm 0.33333 0.66667 0.66882 1.00000
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