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Ac5TbPmPr2

Alexandria ALEX

Alex-ID: agm005166789 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ac5TbPmPr2
Alex-ID
agm005166789
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
747.42
ų
Cell a
8.5048
Å
Cell b
8.5048
Å
Cell c
11.9558
Å
α angle
110.83
°
β angle
110.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5TbPmPr2
Ac
10.00 · 55.6%
Tb
2.00 · 11.1%
Pm
2.00 · 11.1%
Pr
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3341
eV/atom
Formation energy
0.2802
eV/atom
Corrected total energy
-73.9430
eV
Raw total energy
-73.9430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb5Pr3 Ac Ac12Pm5Pr Pr

Computed at

2023-01-17 21:59:34.402709

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: agm005166789).

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 agm005166789
data_agm005166789
_cell_length_a     8.50482
_cell_length_b     8.50482
_cell_length_c     11.95582
_cell_angle_alpha  110.83494
_cell_angle_beta   110.83494
_cell_angle_gamma  90.00000
_cell_volume       747.42328
_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 0.91376 0.41376 0.27546 1.00000
  Ac2 Ac 0.63831 0.13831 0.72454 1.00000
  Ac3 Ac 0.08624 0.58624 0.72454 1.00000
  Ac4 Ac 0.13831 0.08624 0.72454 1.00000
  Ac5 Ac 0.58624 0.63831 0.72454 1.00000
  Ac6 Ac 0.86169 0.91376 0.27546 1.00000
  Ac7 Ac 0.41376 0.36169 0.27546 1.00000
  Ac8 Ac 0.36169 0.86169 0.27546 1.00000
  Ac9 Ac 0.50000 0.50000 0.00000 1.00000
  Ac10 Ac 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Pm1 Pm 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.12244 0.37756 0.00000 1.00000
  Pr2 Pr 0.62244 0.12244 1.00000 1.00000
  Pr3 Pr 0.37756 0.87756 0.00000 1.00000
  Pr4 Pr 0.87756 0.62244 0.00000 1.00000
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