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AcPm5Pr2Er

Alexandria ALEX

Alex-ID: agm005166751 · Space group: I4/mcm (#140)

Basic Information

Formula
AcPm5Pr2Er
Alex-ID
agm005166751
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
646.13
ų
Cell a
8.9949
Å
Cell b
8.9949
Å
Cell c
10.2093
Å
α angle
116.14
°
β angle
116.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm5Pr2Er
Ac
2.00 · 11.1%
Pm
10.00 · 55.6%
Pr
4.00 · 22.2%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2813
eV/atom
Formation energy
0.2560
eV/atom
Corrected total energy
-79.3764
eV
Raw total energy
-79.3764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.3870
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm2Pr PmEr2 Ac12Pm5Pr Pm

Computed at

2023-01-17 22:11:58.784031

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: agm005166751).

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 agm005166751
data_agm005166751
_cell_length_a     8.99489
_cell_length_b     8.99489
_cell_length_c     10.20929
_cell_angle_alpha  116.13735
_cell_angle_beta   116.13735
_cell_angle_gamma  90.00000
_cell_volume       646.12875
_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 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.92863 0.42863 0.26955 1.00000
  Pm2 Pm 0.65907 0.15907 0.73045 1.00000
  Pm3 Pm 0.07137 0.57137 0.73045 1.00000
  Pm4 Pm 0.15907 0.07137 0.73045 1.00000
  Pm5 Pm 0.57137 0.65907 0.73045 1.00000
  Pm6 Pm 0.84093 0.92863 0.26955 1.00000
  Pm7 Pm 0.42863 0.34093 0.26955 1.00000
  Pm8 Pm 0.34093 0.84093 0.26955 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.11776 0.38224 0.00000 1.00000
  Pr2 Pr 0.61776 0.11776 1.00000 1.00000
  Pr3 Pr 0.38224 0.88224 0.00000 1.00000
  Pr4 Pr 0.88224 0.61776 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
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