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Ac8ErTm2

Alexandria ALEX

Alex-ID: agm005993845 · Space group: Immm (#71)

Basic Information

Formula
Ac8ErTm2
Alex-ID
agm005993845
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
459.85
ų
Cell a
5.7717
Å
Cell b
9.6887
Å
Cell c
9.9695
Å
α angle
119.05
°
β angle
106.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8ErTm2
Ac
8.00 · 72.7%
Tm
2.00 · 18.2%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
0.1435
eV/atom
Corrected total energy
-44.7949
eV
Raw total energy
-44.7949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

ErTm2 Ac

Computed at

2023-10-13 13:21:18.455878

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: agm005993845).

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 agm005993845
data_agm005993845
_cell_length_a     5.77174
_cell_length_b     9.68872
_cell_length_c     9.96955
_cell_angle_alpha  119.05439
_cell_angle_beta   106.82615
_cell_angle_gamma  90.00000
_cell_volume       459.85294
_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 0.65834 0.87160 0.31668 1.00000
  Ac2 Ac 0.34166 0.55495 0.68333 1.00000
  Ac3 Ac 0.14576 0.14579 0.29152 1.00000
  Ac4 Ac 0.00000 0.30924 0.00001 1.00000
  Ac5 Ac 0.85424 0.85421 0.70848 1.00000
  Ac6 Ac 0.65834 0.44505 0.31667 1.00000
  Ac7 Ac 0.34166 0.12840 0.68332 1.00000
  Ac8 Ac 1.00000 0.69076 0.99999 1.00000
  Tm1 Tm 0.20246 0.70244 0.40492 1.00000
  Tm2 Tm 0.79754 0.29756 0.59508 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
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