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AcY8Tm5

Alexandria ALEX

Alex-ID: agm006116899 · Space group: I-4 (#82)

Basic Information

Formula
AcY8Tm5
Alex-ID
agm006116899
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
467.62
ų
Cell a
8.4724
Å
Cell b
8.4724
Å
Cell c
8.4724
Å
α angle
110.61
°
β angle
110.61
°
γ angle
107.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY8Tm5
Ac
1.00 · 7.1%
Y
8.00 · 57.1%
Tm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2889
eV/atom
Formation energy
0.2821
eV/atom
Corrected total energy
-74.2206
eV
Raw total energy
-74.2206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.6212
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Y5Tm YTm2 Ac

Computed at

2023-08-11 09:00:37.229866

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: agm006116899).

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 agm006116899
data_agm006116899
_cell_length_a     8.47235
_cell_length_b     8.47235
_cell_length_c     8.47235
_cell_angle_alpha  110.60699
_cell_angle_beta   110.60699
_cell_angle_gamma  107.22281
_cell_volume       467.61738
_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 0.25000 0.75000 0.50000 1.00000
  Y1 Y 0.00738 0.77493 0.09532 1.00000
  Y2 Y 0.22507 0.32039 0.23244 1.00000
  Y3 Y 0.60237 0.82415 0.41584 1.00000
  Y4 Y 0.17585 0.59169 0.77822 1.00000
  Y5 Y 0.81347 0.39763 0.22178 1.00000
  Y6 Y 0.08794 0.99262 0.76756 1.00000
  Y7 Y 0.67961 0.91206 0.90468 1.00000
  Y8 Y 0.40831 0.18653 0.58416 1.00000
  Tm1 Tm 0.86962 0.28035 0.81513 1.00000
  Tm2 Tm 0.71965 0.53478 0.58927 1.00000
  Tm3 Tm 0.46522 0.05449 0.18487 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.94551 0.13038 0.41073 1.00000
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