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Ac6Pm5Y2

Alexandria ALEX

Alex-ID: agm005652131 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac6Pm5Y2
Alex-ID
agm005652131
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,031.51
ų
Cell a
3.7652
Å
Cell b
11.4210
Å
Cell c
23.9874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pm5Y2
Ac
12.00 · 46.2%
Pm
10.00 · 38.5%
Y
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
0.1544
eV/atom
Corrected total energy
-118.6445
eV
Raw total energy
-118.6445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
41.1915
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B5C6_76_spg55

Decomposition

Pm5Y PmY2 Ac

Computed at

2023-06-21 01:04:49.434852

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: agm005652131).

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 agm005652131
data_agm005652131
_cell_length_a     3.76517
_cell_length_b     11.42101
_cell_length_c     23.98743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1031.50806
_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 0.14554 0.38540 1.00000
  Ac2 Ac 0.00000 0.85446 0.61460 1.00000
  Ac3 Ac 0.00000 0.64554 0.11460 1.00000
  Ac4 Ac 0.00000 0.35446 0.88540 1.00000
  Ac5 Ac 0.50000 0.33386 0.13317 1.00000
  Ac6 Ac 0.50000 0.66614 0.86683 1.00000
  Ac7 Ac 0.50000 0.83386 0.36683 1.00000
  Ac8 Ac 0.50000 0.16614 0.63317 1.00000
  Ac9 Ac 0.00000 0.52035 0.38727 1.00000
  Ac10 Ac 0.00000 0.47965 0.61273 1.00000
  Ac11 Ac 0.00000 0.02035 0.11273 1.00000
  Ac12 Ac 0.00000 0.97965 0.88727 1.00000
  Pm1 Pm 0.50000 0.33600 0.49615 1.00000
  Pm2 Pm 0.50000 0.66400 0.50385 1.00000
  Pm3 Pm 0.50000 0.83600 0.00385 1.00000
  Pm4 Pm 0.50000 0.16400 0.99615 1.00000
  Pm5 Pm 0.50000 0.58496 0.25026 1.00000
  Pm6 Pm 0.50000 0.41504 0.74974 1.00000
  Pm7 Pm 0.50000 0.08496 0.24974 1.00000
  Pm8 Pm 0.50000 0.91504 0.75026 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.33486 0.26671 1.00000
  Y2 Y 0.00000 0.66514 0.73329 1.00000
  Y3 Y 0.00000 0.83486 0.23329 1.00000
  Y4 Y 0.00000 0.16514 0.76671 1.00000
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