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Ca2Tb4Pr5

Alexandria ALEX

Alex-ID: agm005669537 · Space group: Immm (#71)

Basic Information

Formula
Ca2Tb4Pr5
Alex-ID
agm005669537
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
397.69
ų
Cell a
3.5304
Å
Cell b
11.8068
Å
Cell c
11.3574
Å
α angle
121.32
°
β angle
98.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb4Pr5
Ca
2.00 · 18.2%
Tb
4.00 · 36.4%
Pr
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1737
eV/atom
Formation energy
0.1717
eV/atom
Corrected total energy
-44.5646
eV
Raw total energy
-44.5646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_180_spg71

Decomposition

Tb5Pr3 Ca Pr

Computed at

2023-06-21 10:28:46.531025

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: agm005669537).

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 agm005669537
data_agm005669537
_cell_length_a     3.53044
_cell_length_b     11.80681
_cell_length_c     11.35741
_cell_angle_alpha  121.31783
_cell_angle_beta   98.94141
_cell_angle_gamma  90.00000
_cell_volume       397.68591
_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
  Ca1 Ca 0.19285 0.19285 0.38571 1.00000
  Ca2 Ca 0.80715 0.80715 0.61429 1.00000
  Tb1 Tb 0.41380 0.41380 0.82759 1.00000
  Tb2 Tb 0.00000 0.27362 0.00000 1.00000
  Tb3 Tb 0.58620 0.58620 0.17241 1.00000
  Tb4 Tb 1.00000 0.72638 1.00000 1.00000
  Pr1 Pr 0.82212 0.11712 0.64425 1.00000
  Pr2 Pr 0.17788 0.88288 0.35575 1.00000
  Pr3 Pr 0.82212 0.52712 0.64425 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Pr5 Pr 0.17788 0.47288 0.35575 1.00000
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