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Ac6Er2Tm

Alexandria ALEX

Alex-ID: agm005641606 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac6Er2Tm
Alex-ID
agm005641606
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
726.80
ų
Cell a
10.0878
Å
Cell b
6.6163
Å
Cell c
10.8897
Å
α angle
89.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Er2Tm
Ac
12.00 · 66.7%
Er
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
0.1611
eV/atom
Corrected total energy
-73.5961
eV
Raw total energy
-73.5961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
30.6233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_832_spg14

Decomposition

Er2Tm Ac

Computed at

2023-07-07 05:30:07.244630

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: agm005641606).

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 agm005641606
data_agm005641606
_cell_length_a     10.08783
_cell_length_b     6.61628
_cell_length_c     10.88967
_cell_angle_alpha  89.60956
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       726.80272
_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 0.28561 0.35075 0.64449 1.00000
  Ac2 Ac 0.38457 0.35277 0.29317 1.00000
  Ac3 Ac 0.15612 0.35063 0.97921 1.00000
  Ac4 Ac 0.65612 0.14937 0.52079 1.00000
  Ac5 Ac 0.88457 0.14723 0.20683 1.00000
  Ac6 Ac 0.78561 0.14925 0.85551 1.00000
  Ac7 Ac 0.71439 0.64925 0.35551 1.00000
  Ac8 Ac 0.61543 0.64723 0.70683 1.00000
  Ac9 Ac 0.84388 0.64937 0.02079 1.00000
  Ac10 Ac 0.34388 0.85063 0.47921 1.00000
  Ac11 Ac 0.11543 0.85277 0.79317 1.00000
  Ac12 Ac 0.21439 0.85075 0.14449 1.00000
  Er1 Er 0.56648 0.98145 0.13685 1.00000
  Er2 Er 0.06648 0.51855 0.36315 1.00000
  Er3 Er 0.93352 0.48145 0.63685 1.00000
  Er4 Er 0.43352 0.01855 0.86315 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
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