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Ac6Pm5Sm2

Alexandria ALEX

Alex-ID: agm005665877 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac6Pm5Sm2
Alex-ID
agm005665877
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,034.07
ų
Cell a
3.7740
Å
Cell b
11.4378
Å
Cell c
23.9551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pm5Sm2
Ac
12.00 · 46.2%
Pm
10.00 · 38.5%
Sm
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
0.1479
eV/atom
Corrected total energy
-111.8561
eV
Raw total energy
-111.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
40.2122
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B5C6_76_spg55

Decomposition

PmSm2 Ac Pm

Computed at

2023-06-20 10:01:59.525853

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: agm005665877).

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 agm005665877
data_agm005665877
_cell_length_a     3.77404
_cell_length_b     11.43783
_cell_length_c     23.95509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1034.06579
_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 0.14627 0.38547 1.00000
  Ac2 Ac 0.00000 0.85373 0.61453 1.00000
  Ac3 Ac 0.00000 0.64627 0.11453 1.00000
  Ac4 Ac 0.00000 0.35373 0.88547 1.00000
  Ac5 Ac 0.50000 0.33409 0.13309 1.00000
  Ac6 Ac 0.50000 0.66591 0.86691 1.00000
  Ac7 Ac 0.50000 0.83409 0.36691 1.00000
  Ac8 Ac 0.50000 0.16591 0.63309 1.00000
  Ac9 Ac 0.00000 0.51973 0.38810 1.00000
  Ac10 Ac 0.00000 0.48027 0.61190 1.00000
  Ac11 Ac 0.00000 0.01973 0.11190 1.00000
  Ac12 Ac 0.00000 0.98027 0.88810 1.00000
  Pm1 Pm 0.50000 0.33405 0.49646 1.00000
  Pm2 Pm 0.50000 0.66595 0.50354 1.00000
  Pm3 Pm 0.50000 0.83405 0.00354 1.00000
  Pm4 Pm 0.50000 0.16595 0.99646 1.00000
  Pm5 Pm 0.50000 0.58600 0.25061 1.00000
  Pm6 Pm 0.50000 0.41400 0.74939 1.00000
  Pm7 Pm 0.50000 0.08600 0.24939 1.00000
  Pm8 Pm 0.50000 0.91400 0.75061 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.33585 0.26802 1.00000
  Sm2 Sm 0.00000 0.66415 0.73198 1.00000
  Sm3 Sm 0.00000 0.83585 0.23198 1.00000
  Sm4 Sm 0.00000 0.16415 0.76802 1.00000
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