Navigation

HEAS Data Platform · Materials Science Database

Ac2Pm6Y5

Alexandria ALEX

Alex-ID: agm005652179 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac2Pm6Y5
Alex-ID
agm005652179
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
929.22
ų
Cell a
3.7154
Å
Cell b
12.0647
Å
Cell c
20.7301
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm6Y5
Ac
4.00 · 15.4%
Pm
12.00 · 46.2%
Y
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
0.1089
eV/atom
Corrected total energy
-135.2392
eV
Raw total energy
-135.2392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.5057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_56_spg55

Decomposition

Pm5Y PmY2 Ac

Computed at

2023-06-21 03:13:01.588240

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: agm005652179).

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 agm005652179
data_agm005652179
_cell_length_a     3.71536
_cell_length_b     12.06473
_cell_length_c     20.73011
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       929.22253
_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 0.33574 0.27938 1.00000
  Ac2 Ac 0.00000 0.66426 0.72062 1.00000
  Ac3 Ac 0.00000 0.83574 0.22062 1.00000
  Ac4 Ac 0.00000 0.16426 0.77938 1.00000
  Pm1 Pm 0.00000 0.07434 0.36217 1.00000
  Pm2 Pm 0.00000 0.92566 0.63783 1.00000
  Pm3 Pm 0.00000 0.57434 0.13783 1.00000
  Pm4 Pm 0.00000 0.42566 0.86217 1.00000
  Pm5 Pm 0.50000 0.32017 0.12048 1.00000
  Pm6 Pm 0.50000 0.67983 0.87952 1.00000
  Pm7 Pm 0.50000 0.82017 0.37952 1.00000
  Pm8 Pm 0.50000 0.17983 0.62048 1.00000
  Pm9 Pm 0.00000 0.56036 0.42578 1.00000
  Pm10 Pm 0.00000 0.43964 0.57422 1.00000
  Pm11 Pm 0.00000 0.06036 0.07422 1.00000
  Pm12 Pm 0.00000 0.93964 0.92578 1.00000
  Y1 Y 0.50000 0.29944 0.44475 1.00000
  Y2 Y 0.50000 0.70056 0.55525 1.00000
  Y3 Y 0.50000 0.79944 0.05525 1.00000
  Y4 Y 0.50000 0.20056 0.94475 1.00000
  Y5 Y 0.50000 0.59652 0.28209 1.00000
  Y6 Y 0.50000 0.40348 0.71791 1.00000
  Y7 Y 0.50000 0.09652 0.21791 1.00000
  Y8 Y 0.50000 0.90348 0.78209 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.50000 0.00000 0.50000 1.00000
Get direct link