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AcPm6Y2Tm3

Alexandria ALEX

Alex-ID: agm004633802 · Space group: C2/m (#12)

Basic Information

Formula
AcPm6Y2Tm3
Alex-ID
agm004633802
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.68
ų
Cell a
6.2876
Å
Cell b
6.2876
Å
Cell c
11.9758
Å
α angle
95.02
°
β angle
95.02
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm6Y2Tm3
Ac
1.00 · 8.3%
Pm
6.00 · 50.0%
Y
2.00 · 16.7%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
0.0300
eV/atom
Corrected total energy
-58.5925
eV
Raw total energy
-58.5925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
15.0833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pm5Y PmTm2 PmY2 Ac

Computed at

2022-06-30 15:40:01.868379

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: agm004633802).

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 agm004633802
data_agm004633802
_cell_length_a     6.28758
_cell_length_b     6.28758
_cell_length_c     11.97577
_cell_angle_alpha  95.01782
_cell_angle_beta   95.01782
_cell_angle_gamma  120.00291
_cell_volume       403.68206
_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
  Pm1 Pm 0.91393 0.57813 0.74327 1.00000
  Pm2 Pm 0.75048 0.75048 0.25724 1.00000
  Pm3 Pm 0.08607 0.42187 0.25673 1.00000
  Pm4 Pm 0.57813 0.91393 0.74327 1.00000
  Pm5 Pm 0.24952 0.24952 0.74276 1.00000
  Pm6 Pm 0.42187 0.08607 0.25673 1.00000
  Y1 Y 0.33346 0.66654 0.00000 1.00000
  Y2 Y 0.66654 0.33346 0.00000 1.00000
  Tm1 Tm 0.16717 0.83283 0.50000 1.00000
  Tm2 Tm 0.83283 0.16717 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
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