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Ac2LaPm

Alexandria ALEX

Alex-ID: agm005589445 · Space group: P-1 (#2)

Basic Information

Formula
Ac2LaPm
Alex-ID
agm005589445
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
649.35
ų
Cell a
7.2757
Å
Cell b
7.8192
Å
Cell c
13.2946
Å
α angle
90.03
°
β angle
64.13
°
γ angle
74.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2LaPm
Ac
8.00 · 50.0%
La
4.00 · 25.0%
Pm
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
0.0453
eV/atom
Corrected total energy
-70.8543
eV
Raw total energy
-70.8543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
29.9779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3858_spg8

Decomposition

LaPm Ac

Computed at

2023-07-12 06:45:44.674134

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: agm005589445).

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 agm005589445
data_agm005589445
_cell_length_a     7.27571
_cell_length_b     7.81923
_cell_length_c     13.29462
_cell_angle_alpha  90.02520
_cell_angle_beta   64.12541
_cell_angle_gamma  74.39651
_cell_volume       649.34919
_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 0.24281 0.93926 0.60058 1.00000
  Ac2 Ac 0.24336 0.93944 0.10123 1.00000
  Ac3 Ac 0.75521 0.56077 0.89844 1.00000
  Ac4 Ac 0.75664 0.06056 0.89877 1.00000
  Ac5 Ac 0.24479 0.43923 0.10156 1.00000
  Ac6 Ac 0.24497 0.43942 0.60188 1.00000
  Ac7 Ac 0.75719 0.06074 0.39942 1.00000
  Ac8 Ac 0.75503 0.56058 0.39812 1.00000
  La1 La 0.74092 0.81446 0.14929 1.00000
  La2 La 0.26060 0.18599 0.35054 1.00000
  La3 La 0.73940 0.81401 0.64946 1.00000
  La4 La 0.25908 0.18554 0.85071 1.00000
  Pm1 Pm 0.73915 0.31630 0.65159 1.00000
  Pm2 Pm 0.73917 0.31570 0.15137 1.00000
  Pm3 Pm 0.26085 0.68370 0.34841 1.00000
  Pm4 Pm 0.26083 0.68430 0.84863 1.00000
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