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Ca2Tb5Pr4

Alexandria ALEX

Alex-ID: agm005668210 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Tb5Pr4
Alex-ID
agm005668210
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
383.38
ų
Cell a
6.3740
Å
Cell b
9.6892
Å
Cell c
11.6240
Å
α angle
126.82
°
β angle
137.12
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb5Pr4
Ca
2.00 · 18.2%
Tb
5.00 · 45.5%
Pr
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
0.0609
eV/atom
Corrected total energy
-45.6318
eV
Raw total energy
-45.6318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8087
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_657_spg2

Decomposition

Tb5Pr3 Ca Pr

Computed at

2023-06-21 12:20:16.259357

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: agm005668210).

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 agm005668210
data_agm005668210
_cell_length_a     6.37405
_cell_length_b     9.68919
_cell_length_c     11.62401
_cell_angle_alpha  126.81996
_cell_angle_beta   137.12136
_cell_angle_gamma  70.61827
_cell_volume       383.38285
_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 0.95030 0.27036 0.31567 1.00000
  Ca2 Ca 0.04970 0.72964 0.68433 1.00000
  Tb1 Tb 0.12993 0.18589 0.04562 1.00000
  Tb2 Tb 0.87007 0.81411 0.95438 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.23086 0.63844 0.40546 1.00000
  Tb5 Tb 0.76914 0.36156 0.59454 1.00000
  Pr1 Pr 0.60838 0.45181 0.87365 1.00000
  Pr2 Pr 0.39162 0.54819 0.12635 1.00000
  Pr3 Pr 0.68764 0.90910 0.23680 1.00000
  Pr4 Pr 0.31236 0.09090 0.76320 1.00000
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