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BaAc14Pr

Alexandria ALEX

Alex-ID: agm005805049 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaAc14Pr
Alex-ID
agm005805049
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
724.45
ų
Cell a
8.0057
Å
Cell b
8.0057
Å
Cell c
11.3035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc14Pr
Ba
1.00 · 6.3%
Ac
14.00 · 87.5%
Pr
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-63.6306
eV
Raw total energy
-63.6306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.1608
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Ba Ac Pr

Computed at

2023-07-18 14:20:56.579078

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: agm005805049).

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 agm005805049
data_agm005805049
_cell_length_a     8.00567
_cell_length_b     8.00567
_cell_length_c     11.30352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00331
_cell_volume       724.45164
_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
  Ba1 Ba 0.87554 0.12446 0.00000 1.00000
  Ac1 Ac 0.37532 0.62468 0.50000 1.00000
  Ac2 Ac 0.87459 0.12541 0.50000 1.00000
  Ac3 Ac 0.87451 0.62434 0.00000 1.00000
  Ac4 Ac 0.87548 0.62561 0.50000 1.00000
  Ac5 Ac 0.37566 0.12549 0.00000 1.00000
  Ac6 Ac 0.37439 0.12452 0.50000 1.00000
  Ac7 Ac 0.61982 0.86990 0.74868 1.00000
  Ac8 Ac 0.61982 0.86990 0.25132 1.00000
  Ac9 Ac 0.13010 0.38018 0.74868 1.00000
  Ac10 Ac 0.13010 0.38018 0.25132 1.00000
  Ac11 Ac 0.13031 0.86969 0.74881 1.00000
  Ac12 Ac 0.13031 0.86969 0.25119 1.00000
  Ac13 Ac 0.61968 0.38032 0.74847 1.00000
  Ac14 Ac 0.61968 0.38032 0.25153 1.00000
  Pr1 Pr 0.37468 0.62532 0.00000 1.00000
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