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AcLa3(PmY3)2

Alexandria ALEX

Alex-ID: agm004631473 · Space group: C2/m (#12)

Basic Information

Formula
AcLa3(PmY3)2
Alex-ID
agm004631473
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.73
ų
Cell a
6.3639
Å
Cell b
6.3639
Å
Cell c
11.9855
Å
α angle
95.07
°
β angle
95.07
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa3(PmY3)2
Ac
1.00 · 8.3%
La
3.00 · 25.0%
Pm
2.00 · 16.7%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0135
eV/atom
Corrected total energy
-67.0083
eV
Raw total energy
-67.0083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
14.1567
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

LaY2 LaPm Ac PmY2

Computed at

2022-06-30 21:04:40.164213

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: agm004631473).

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 agm004631473
data_agm004631473
_cell_length_a     6.36390
_cell_length_b     6.36390
_cell_length_c     11.98554
_cell_angle_alpha  95.07006
_cell_angle_beta   95.07006
_cell_angle_gamma  120.00521
_cell_volume       413.73221
_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
  La1 La 0.16740 0.83260 0.50000 1.00000
  La2 La 0.83260 0.16740 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.33321 0.66679 0.00000 1.00000
  Pm2 Pm 0.66679 0.33321 0.00000 1.00000
  Y1 Y 0.91617 0.58019 0.74976 1.00000
  Y2 Y 0.74783 0.74783 0.25035 1.00000
  Y3 Y 0.08383 0.41981 0.25024 1.00000
  Y4 Y 0.58019 0.91617 0.74976 1.00000
  Y5 Y 0.25217 0.25217 0.74965 1.00000
  Y6 Y 0.41981 0.08383 0.25024 1.00000
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