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Ac6Pm4Er

Alexandria ALEX

Alex-ID: agm006104337 · Space group: I-42m (#121)

Basic Information

Formula
Ac6Pm4Er
Alex-ID
agm006104337
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
461.98
ų
Cell a
10.5827
Å
Cell b
10.5827
Å
Cell c
10.5827
Å
α angle
56.05
°
β angle
141.19
°
γ angle
141.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pm4Er
Ac
6.00 · 54.5%
Pm
4.00 · 36.4%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3158
eV/atom
Formation energy
0.3149
eV/atom
Corrected total energy
-44.7515
eV
Raw total energy
-44.7515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

PmEr2 Ac Pm

Computed at

2023-10-07 23:24:45

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: agm006104337).

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 agm006104337
data_agm006104337
_cell_length_a     10.58274
_cell_length_b     10.58274
_cell_length_c     10.58274
_cell_angle_alpha  56.05283
_cell_angle_beta   141.18868
_cell_angle_gamma  141.18867
_cell_volume       461.98117
_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 1.00000 0.82989 0.46396 1.00000
  Ac2 Ac 0.00000 0.46396 0.82989 1.00000
  Ac3 Ac 0.36592 0.53604 0.53604 1.00000
  Ac4 Ac 0.50000 0.50000 0.00000 1.00000
  Ac5 Ac 0.63408 0.17011 0.17011 1.00000
  Ac6 Ac 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.65294 0.01891 1.00000
  Pm2 Pm 0.36597 0.34706 0.34706 1.00000
  Pm3 Pm 0.00000 0.01891 0.65294 1.00000
  Pm4 Pm 0.63403 0.98109 0.98109 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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