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Ac2Pm6Er

Alexandria ALEX

Alex-ID: agm005656869 · Space group: C2/c (#15)

Basic Information

Formula
Ac2Pm6Er
Alex-ID
agm005656869
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
650.03
ų
Cell a
9.3153
Å
Cell b
9.2853
Å
Cell c
9.3153
Å
α angle
66.82
°
β angle
66.01
°
γ angle
66.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm6Er
Ac
4.00 · 22.2%
Pm
12.00 · 66.7%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
0.0924
eV/atom
Corrected total energy
-80.9044
eV
Raw total energy
-80.9044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0593
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_2764_spg15

Decomposition

PmEr2 Ac Pm

Computed at

2023-07-10 12:43:11.682483

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: agm005656869).

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 agm005656869
data_agm005656869
_cell_length_a     9.31530
_cell_length_b     9.28528
_cell_length_c     9.31530
_cell_angle_alpha  66.82097
_cell_angle_beta   66.01436
_cell_angle_gamma  66.82097
_cell_volume       650.02814
_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 0.33160 0.68226 0.47887 1.00000
  Ac2 Ac 0.52113 0.81774 0.66840 1.00000
  Ac3 Ac 0.66840 0.31774 0.52113 1.00000
  Ac4 Ac 0.47887 0.18226 0.33160 1.00000
  Pm1 Pm 0.14545 0.52042 0.32854 1.00000
  Pm2 Pm 0.67146 0.97958 0.85455 1.00000
  Pm3 Pm 0.85455 0.47958 0.67146 1.00000
  Pm4 Pm 0.32854 0.02042 0.14545 1.00000
  Pm5 Pm 0.07785 0.07826 0.59377 1.00000
  Pm6 Pm 0.40623 0.42174 0.92215 1.00000
  Pm7 Pm 0.92215 0.92174 0.40623 1.00000
  Pm8 Pm 0.59377 0.57826 0.07785 1.00000
  Pm9 Pm 0.16519 0.83847 0.99870 1.00000
  Pm10 Pm 0.00130 0.66153 0.83481 1.00000
  Pm11 Pm 0.83481 0.16153 0.00130 1.00000
  Pm12 Pm 0.99870 0.33847 0.16519 1.00000
  Er1 Er 0.76058 0.75000 0.23942 1.00000
  Er2 Er 0.23942 0.25000 0.76058 1.00000
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