Navigation

HEAS Data Platform · Materials Science Database

Ac2Pm6Sm5

Alexandria ALEX

Alex-ID: agm005665915 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac2Pm6Sm5
Alex-ID
agm005665915
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
940.80
ų
Cell a
3.7127
Å
Cell b
12.1401
Å
Cell c
20.8731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm6Sm5
Ac
4.00 · 15.4%
Pm
12.00 · 46.2%
Sm
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
0.1049
eV/atom
Corrected total energy
-117.9481
eV
Raw total energy
-117.9481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.9787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

PmSm2 Ac Pm

Computed at

2023-06-20 11:19:55.056022

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: agm005665915).

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 agm005665915
data_agm005665915
_cell_length_a     3.71269
_cell_length_b     12.14009
_cell_length_c     20.87314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       940.80318
_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 0.33401 0.27941 1.00000
  Ac2 Ac 0.00000 0.66599 0.72059 1.00000
  Ac3 Ac 0.00000 0.83401 0.22059 1.00000
  Ac4 Ac 0.00000 0.16599 0.77941 1.00000
  Pm1 Pm 0.00000 0.07368 0.36266 1.00000
  Pm2 Pm 0.00000 0.92632 0.63734 1.00000
  Pm3 Pm 0.00000 0.57368 0.13734 1.00000
  Pm4 Pm 0.00000 0.42632 0.86266 1.00000
  Pm5 Pm 0.50000 0.31760 0.12099 1.00000
  Pm6 Pm 0.50000 0.68240 0.87901 1.00000
  Pm7 Pm 0.50000 0.81760 0.37901 1.00000
  Pm8 Pm 0.50000 0.18240 0.62099 1.00000
  Pm9 Pm 0.00000 0.55930 0.42505 1.00000
  Pm10 Pm 0.00000 0.44070 0.57495 1.00000
  Pm11 Pm 0.00000 0.05930 0.07495 1.00000
  Pm12 Pm 0.00000 0.94070 0.92505 1.00000
  Sm1 Sm 0.50000 0.29844 0.44591 1.00000
  Sm2 Sm 0.50000 0.70156 0.55409 1.00000
  Sm3 Sm 0.50000 0.79844 0.05409 1.00000
  Sm4 Sm 0.50000 0.20156 0.94591 1.00000
  Sm5 Sm 0.50000 0.59410 0.28235 1.00000
  Sm6 Sm 0.50000 0.40590 0.71765 1.00000
  Sm7 Sm 0.50000 0.09410 0.21765 1.00000
  Sm8 Sm 0.50000 0.90590 0.78235 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.50000 0.00000 0.50000 1.00000
Get direct link