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Ac2Tb6Pr5

Alexandria ALEX

Alex-ID: agm005667944 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac2Tb6Pr5
Alex-ID
agm005667944
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
933.50
ų
Cell a
3.6952
Å
Cell b
12.0799
Å
Cell c
20.9127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb6Pr5
Ac
4.00 · 15.4%
Tb
12.00 · 46.2%
Pr
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
0.1040
eV/atom
Corrected total energy
-117.1576
eV
Raw total energy
-117.1576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.3675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Tb5Pr3 Ac Pr

Computed at

2023-06-20 13:09:21.579711

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: agm005667944).

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 agm005667944
data_agm005667944
_cell_length_a     3.69523
_cell_length_b     12.07992
_cell_length_c     20.91273
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       933.50327
_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 0.00000 0.33092 0.27613 1.00000
  Ac2 Ac 0.00000 0.66908 0.72387 1.00000
  Ac3 Ac 0.00000 0.83092 0.22387 1.00000
  Ac4 Ac 0.00000 0.16908 0.77613 1.00000
  Tb1 Tb 0.00000 0.06911 0.36050 1.00000
  Tb2 Tb 0.00000 0.93089 0.63950 1.00000
  Tb3 Tb 0.00000 0.56911 0.13950 1.00000
  Tb4 Tb 0.00000 0.43089 0.86050 1.00000
  Tb5 Tb 0.50000 0.31531 0.12036 1.00000
  Tb6 Tb 0.50000 0.68469 0.87964 1.00000
  Tb7 Tb 0.50000 0.81531 0.37964 1.00000
  Tb8 Tb 0.50000 0.18469 0.62036 1.00000
  Tb9 Tb 0.00000 0.56201 0.42703 1.00000
  Tb10 Tb 0.00000 0.43799 0.57297 1.00000
  Tb11 Tb 0.00000 0.06201 0.07297 1.00000
  Tb12 Tb 0.00000 0.93799 0.92703 1.00000
  Pr1 Pr 0.50000 0.29808 0.44534 1.00000
  Pr2 Pr 0.50000 0.70192 0.55466 1.00000
  Pr3 Pr 0.50000 0.79808 0.05466 1.00000
  Pr4 Pr 0.50000 0.20192 0.94534 1.00000
  Pr5 Pr 0.50000 0.59007 0.28581 1.00000
  Pr6 Pr 0.50000 0.40993 0.71419 1.00000
  Pr7 Pr 0.50000 0.09007 0.21419 1.00000
  Pr8 Pr 0.50000 0.90993 0.78581 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
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