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Ac7La2Pm3

Alexandria ALEX

Alex-ID: agm005607477 · Space group: P2/m (#10)

Basic Information

Formula
Ac7La2Pm3
Alex-ID
agm005607477
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
494.67
ų
Cell a
3.8024
Å
Cell b
7.0083
Å
Cell c
19.2488
Å
α angle
74.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7La2Pm3
Ac
7.00 · 58.3%
La
2.00 · 16.7%
Pm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
0.0903
eV/atom
Corrected total energy
-51.7817
eV
Raw total energy
-51.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
20.0306
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

LaPm Ac Pm

Computed at

2023-06-13 09:14:12.701872

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: agm005607477).

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 agm005607477
data_agm005607477
_cell_length_a     3.80239
_cell_length_b     7.00830
_cell_length_c     19.24880
_cell_angle_alpha  74.65953
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.67162
_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 0.50000 0.24044 0.50620 1.00000
  Ac2 Ac 0.50000 0.75956 0.49380 1.00000
  Ac3 Ac 0.00000 0.55246 0.16719 1.00000
  Ac4 Ac 0.00000 0.00000 0.00000 1.00000
  Ac5 Ac 0.00000 0.44754 0.83281 1.00000
  Ac6 Ac 0.50000 0.94417 0.82553 1.00000
  Ac7 Ac 0.50000 0.05583 0.17447 1.00000
  La1 La 0.50000 0.60719 0.33140 1.00000
  La2 La 0.50000 0.39281 0.66860 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.11885 0.34190 1.00000
  Pm3 Pm 0.00000 0.88115 0.65810 1.00000
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