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Ca2Tb3Pr8

Alexandria ALEX

Alex-ID: agm005607069 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Tb3Pr8
Alex-ID
agm005607069
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.10
ų
Cell a
6.5251
Å
Cell b
7.9844
Å
Cell c
10.1381
Å
α angle
113.19
°
β angle
78.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb3Pr8
Ca
2.00 · 15.4%
Tb
3.00 · 23.1%
Pr
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1879
eV/atom
Formation energy
0.1866
eV/atom
Corrected total energy
-53.7472
eV
Raw total energy
-53.7472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_313_spg12

Decomposition

Tb5Pr3 Ca Pr

Computed at

2023-06-15 14:48:08.729205

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: agm005607069).

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 agm005607069
data_agm005607069
_cell_length_a     6.52513
_cell_length_b     7.98440
_cell_length_c     10.13807
_cell_angle_alpha  113.19010
_cell_angle_beta   78.08175
_cell_angle_gamma  90.00000
_cell_volume       473.09784
_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 0.72652 0.65427 0.30853 1.00000
  Ca2 Ca 0.27348 0.34573 0.69147 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.19417 1.00000 1.00000
  Tb3 Tb 1.00000 0.80583 0.00000 1.00000
  Pr1 Pr 0.72208 0.46010 0.92020 1.00000
  Pr2 Pr 0.27792 0.53990 0.07980 1.00000
  Pr3 Pr 0.28094 0.82987 0.65974 1.00000
  Pr4 Pr 0.71906 0.17013 0.34026 1.00000
  Pr5 Pr 0.22258 0.95052 0.34464 1.00000
  Pr6 Pr 0.22258 0.39412 0.34464 1.00000
  Pr7 Pr 0.77742 0.60588 0.65536 1.00000
  Pr8 Pr 0.77742 0.04948 0.65536 1.00000
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