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Ac2(LaPm)5

Alexandria ALEX

Alex-ID: agm005653143 · Space group: C2/m (#12)

Basic Information

Formula
Ac2(LaPm)5
Alex-ID
agm005653143
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
445.81
ų
Cell a
5.2772
Å
Cell b
8.3923
Å
Cell c
11.2421
Å
α angle
72.73
°
β angle
76.43
°
γ angle
71.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(LaPm)5
Ac
2.00 · 16.7%
La
5.00 · 41.7%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-56.2940
eV
Raw total energy
-56.2940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
22.3912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

LaPm Ac

Computed at

2023-06-19 02:13:57.598894

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: agm005653143).

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 agm005653143
data_agm005653143
_cell_length_a     5.27718
_cell_length_b     8.39229
_cell_length_c     11.24207
_cell_angle_alpha  72.73072
_cell_angle_beta   76.42566
_cell_angle_gamma  71.67501
_cell_volume       445.80764
_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 0.91733 0.41448 0.75087 1.00000
  Ac2 Ac 0.08267 0.58552 0.24913 1.00000
  La1 La 0.83158 0.83547 0.50138 1.00000
  La2 La 0.24641 0.75571 0.75146 1.00000
  La3 La 0.75359 0.24429 0.24854 1.00000
  La4 La 0.16842 0.16453 0.49862 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.33323 0.33180 0.00174 1.00000
  Pm3 Pm 0.41510 0.92056 0.24924 1.00000
  Pm4 Pm 0.58490 0.07944 0.75076 1.00000
  Pm5 Pm 0.66677 0.66820 0.99826 1.00000
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