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Ac2LaPmY5

Alexandria ALEX

Alex-ID: agm005153166 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2LaPmY5
Alex-ID
agm005153166
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
654.48
ų
Cell a
5.8456
Å
Cell b
10.5352
Å
Cell c
11.0617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2LaPmY5
Ac
4.00 · 22.2%
La
2.00 · 11.1%
Pm
2.00 · 11.1%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
0.1542
eV/atom
Corrected total energy
-97.6452
eV
Raw total energy
-97.6452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
27.5345
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pm2Y7 LaY2 Ac PmY2

Computed at

2023-01-19 17:23:33.753897

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: agm005153166).

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 agm005153166
data_agm005153166
_cell_length_a     5.84556
_cell_length_b     10.53515
_cell_length_c     11.06165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.10695
_cell_volume       654.47886
_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 0.88343 0.76686 0.82097 1.00000
  Ac2 Ac 0.11231 0.22461 0.73014 1.00000
  Ac3 Ac 0.11657 0.23314 0.32097 1.00000
  Ac4 Ac 0.88769 0.77539 0.23014 1.00000
  La1 La 0.58083 0.16167 0.96140 1.00000
  La2 La 0.41917 0.83833 0.46140 1.00000
  Pm1 Pm 0.79302 0.58604 0.50954 1.00000
  Pm2 Pm 0.20698 0.41396 0.00954 1.00000
  Y1 Y 0.39258 0.78515 0.02232 1.00000
  Y2 Y 0.71412 0.42823 0.80611 1.00000
  Y3 Y 0.48083 0.96167 0.73810 1.00000
  Y4 Y 0.29716 0.59432 0.70698 1.00000
  Y5 Y 0.98134 0.96268 0.52842 1.00000
  Y6 Y 0.60742 0.21485 0.52232 1.00000
  Y7 Y 0.28588 0.57177 0.30611 1.00000
  Y8 Y 0.51917 0.03833 0.23810 1.00000
  Y9 Y 0.70284 0.40568 0.20698 1.00000
  Y10 Y 0.01866 0.03732 0.02842 1.00000
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