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Ac8Pm3Er2

Alexandria ALEX

Alex-ID: agm005613331 · Space group: C2/m (#12)

Basic Information

Formula
Ac8Pm3Er2
Alex-ID
agm005613331
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
532.85
ų
Cell a
6.7949
Å
Cell b
7.7243
Å
Cell c
11.0208
Å
α angle
69.49
°
β angle
80.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Pm3Er2
Ac
8.00 · 61.5%
Pm
3.00 · 23.1%
Er
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2192
eV/atom
Formation energy
0.2177
eV/atom
Corrected total energy
-53.4152
eV
Raw total energy
-53.4152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_459_spg12

Decomposition

PmEr2 Ac Pm

Computed at

2023-06-16 06:06:48.819882

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: agm005613331).

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 agm005613331
data_agm005613331
_cell_length_a     6.79491
_cell_length_b     7.72430
_cell_length_c     11.02081
_cell_angle_alpha  69.48549
_cell_angle_beta   80.26291
_cell_angle_gamma  89.99955
_cell_volume       532.84900
_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 0.16457 0.44874 0.10252 1.00000
  Ac2 Ac 0.83543 0.55126 0.89748 1.00000
  Ac3 Ac 0.21549 0.83974 0.32052 1.00000
  Ac4 Ac 0.78451 0.16026 0.67948 1.00000
  Ac5 Ac 0.29181 0.89966 0.68222 1.00000
  Ac6 Ac 0.29181 0.41811 0.68223 1.00000
  Ac7 Ac 0.70819 0.58189 0.31777 1.00000
  Ac8 Ac 0.70819 0.10034 0.31778 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50001 0.20439 0.00000 1.00000
  Pm3 Pm 0.49999 0.79561 1.00000 1.00000
  Er1 Er 0.79995 0.70642 0.58715 1.00000
  Er2 Er 0.20005 0.29358 0.41285 1.00000
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