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Ca2Tb5Pr12

Alexandria ALEX

Alex-ID: agm005672565 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Tb5Pr12
Alex-ID
agm005672565
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
689.11
ų
Cell a
10.3439
Å
Cell b
9.7649
Å
Cell c
8.0432
Å
α angle
90.03
°
β angle
90.00
°
γ angle
121.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb5Pr12
Ca
2.00 · 10.5%
Tb
5.00 · 26.3%
Pr
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
0.1324
eV/atom
Corrected total energy
-82.0577
eV
Raw total energy
-82.0577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

Tb5Pr3 Ca Pr

Computed at

2023-06-27 12:16:53.318221

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: agm005672565).

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 agm005672565
data_agm005672565
_cell_length_a     10.34394
_cell_length_b     9.76489
_cell_length_c     8.04323
_cell_angle_alpha  90.03198
_cell_angle_beta   90.00041
_cell_angle_gamma  121.98181
_cell_volume       689.11277
_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 0.78951 0.00003 0.00000 1.00000
  Ca2 Ca 0.21049 0.99997 1.00000 1.00000
  Tb1 Tb 0.24668 0.49336 0.49939 1.00000
  Tb2 Tb 0.35197 0.70396 0.09279 1.00000
  Tb3 Tb 0.00000 0.00001 0.50000 1.00000
  Tb4 Tb 0.64802 0.29603 0.90720 1.00000
  Tb5 Tb 0.75333 0.50665 0.50061 1.00000
  Pr1 Pr 0.83042 0.66084 0.12014 1.00000
  Pr2 Pr 0.03878 0.60642 0.79520 1.00000
  Pr3 Pr 0.56764 0.60642 0.79520 1.00000
  Pr4 Pr 0.16148 0.78852 0.39127 1.00000
  Pr5 Pr 0.62704 0.78852 0.39126 1.00000
  Pr6 Pr 0.44601 0.89201 0.70038 1.00000
  Pr7 Pr 0.55400 0.10800 0.29962 1.00000
  Pr8 Pr 0.83851 0.21148 0.60873 1.00000
  Pr9 Pr 0.37297 0.21148 0.60873 1.00000
  Pr10 Pr 0.96121 0.39358 0.20480 1.00000
  Pr11 Pr 0.43237 0.39358 0.20480 1.00000
  Pr12 Pr 0.16958 0.33915 0.87986 1.00000
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