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Ac4Tb3Pr4

Alexandria ALEX

Alex-ID: agm005704583 · Space group: Immm (#71)

Basic Information

Formula
Ac4Tb3Pr4
Alex-ID
agm005704583
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
489.23
ų
Cell a
3.7721
Å
Cell b
16.4282
Å
Cell c
11.5479
Å
α angle
135.34
°
β angle
99.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Tb3Pr4
Ac
4.00 · 36.4%
Tb
3.00 · 27.3%
Pr
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5169
eV/atom
Formation energy
0.5153
eV/atom
Corrected total energy
-43.7976
eV
Raw total energy
-43.7976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_242_spg71

Decomposition

Tb5Pr3 Ac Pr

Computed at

2023-06-29 23:01:03.466213

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: agm005704583).

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 agm005704583
data_agm005704583
_cell_length_a     3.77212
_cell_length_b     16.42819
_cell_length_c     11.54795
_cell_angle_alpha  135.34116
_cell_angle_beta   99.39992
_cell_angle_gamma  90.00000
_cell_volume       489.22793
_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 0.77974 0.27974 0.55949 1.00000
  Ac2 Ac 0.22026 0.72026 0.44051 1.00000
  Ac3 Ac 0.50000 0.84392 1.00000 1.00000
  Ac4 Ac 0.50000 0.15608 0.00000 1.00000
  Tb1 Tb 0.89696 0.89696 0.79393 1.00000
  Tb2 Tb 0.10304 0.10304 0.20607 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.62394 0.46124 0.24787 1.00000
  Pr2 Pr 0.37606 0.21337 0.75213 1.00000
  Pr3 Pr 0.37606 0.53876 0.75213 1.00000
  Pr4 Pr 0.62394 0.78663 0.24787 1.00000
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