Navigation

HEAS Data Platform · Materials Science Database

Ac8Pm3Er

Alexandria ALEX

Alex-ID: agm006010047 · Space group: I-42m (#121)

Basic Information

Formula
Ac8Pm3Er
Alex-ID
agm006010047
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
557.15
ų
Cell a
9.1989
Å
Cell b
9.1989
Å
Cell c
9.1989
Å
α angle
91.45
°
β angle
119.17
°
γ angle
119.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Pm3Er
Ac
8.00 · 66.7%
Pm
3.00 · 25.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5965
eV/atom
Formation energy
0.5957
eV/atom
Corrected total energy
-44.5336
eV
Raw total energy
-44.5336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
20.1417
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

PmEr2 Ac Pm

Computed at

2023-09-12 10:40:52

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: agm006010047).

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 agm006010047
data_agm006010047
_cell_length_a     9.19893
_cell_length_b     9.19892
_cell_length_c     9.19893
_cell_angle_alpha  91.44743
_cell_angle_beta   119.16789
_cell_angle_gamma  119.16787
_cell_volume       557.15337
_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 0.49700 0.24305 0.24305 1.00000
  Ac2 Ac 0.50300 0.74606 0.74605 1.00000
  Ac3 Ac 1.00000 0.75695 0.25395 1.00000
  Ac4 Ac 1.00000 0.25395 0.75695 1.00000
  Ac5 Ac 0.26213 0.37736 0.37736 1.00000
  Ac6 Ac 0.73787 0.11523 0.11523 1.00000
  Ac7 Ac 1.00000 0.62264 0.88477 1.00000
  Ac8 Ac 1.00000 0.88477 0.62264 1.00000
  Pm1 Pm 0.50000 0.75000 0.25000 1.00000
  Pm2 Pm 0.50000 0.25000 0.75000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
Get direct link