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Ac2Pm12Sm5

Alexandria ALEX

Alex-ID: agm005661968 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pm12Sm5
Alex-ID
agm005661968
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
676.04
ų
Cell a
11.7896
Å
Cell b
8.9092
Å
Cell c
9.6168
Å
α angle
70.24
°
β angle
90.00
°
γ angle
131.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm12Sm5
Ac
2.00 · 10.5%
Pm
12.00 · 63.2%
Sm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
0.1127
eV/atom
Corrected total energy
-86.7012
eV
Raw total energy
-86.7012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.9562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

PmSm2 Ac Pm

Computed at

2023-06-26 03:52:19.779345

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: agm005661968).

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 agm005661968
data_agm005661968
_cell_length_a     11.78961
_cell_length_b     8.90918
_cell_length_c     9.61684
_cell_angle_alpha  70.24084
_cell_angle_beta   90.00000
_cell_angle_gamma  131.42619
_cell_volume       676.03911
_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 0.73510 0.00000 1.00000 1.00000
  Ac2 Ac 0.26490 1.00000 0.00000 1.00000
  Pm1 Pm 0.12817 0.25634 0.05580 1.00000
  Pm2 Pm 0.05441 0.61846 0.80252 1.00000
  Pm3 Pm 0.56405 0.61846 0.80252 1.00000
  Pm4 Pm 0.17195 0.78228 0.42535 1.00000
  Pm5 Pm 0.61033 0.78228 0.42535 1.00000
  Pm6 Pm 0.42401 0.84802 0.77425 1.00000
  Pm7 Pm 0.57599 0.15198 0.22575 1.00000
  Pm8 Pm 0.82805 0.21772 0.57465 1.00000
  Pm9 Pm 0.38967 0.21772 0.57465 1.00000
  Pm10 Pm 0.94559 0.38154 0.19748 1.00000
  Pm11 Pm 0.43595 0.38154 0.19748 1.00000
  Pm12 Pm 0.87183 0.74366 0.94420 1.00000
  Sm1 Sm 0.19010 0.38020 0.67081 1.00000
  Sm2 Sm 0.30816 0.61633 0.23988 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.69184 0.38367 0.76012 1.00000
  Sm5 Sm 0.80990 0.61980 0.32919 1.00000
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