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Ca(Pr2Tm)3

Alexandria ALEX

Alex-ID: agm005998801 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ca(Pr2Tm)3
Alex-ID
agm005998801
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
699.46
ų
Cell a
3.6141
Å
Cell b
11.6646
Å
Cell c
16.5920
Å
α angle
89.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Pr2Tm)3
Ca
2.00 · 10.0%
Pr
12.00 · 60.0%
Tm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
0.0517
eV/atom
Corrected total energy
-87.2059
eV
Raw total energy
-87.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
29.5840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1135_spg11

Decomposition

PrTm2 Ca Pr

Computed at

2023-10-11 11:08:34

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: agm005998801).

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 agm005998801
data_agm005998801
_cell_length_a     3.61413
_cell_length_b     11.66456
_cell_length_c     16.59205
_cell_angle_alpha  89.61414
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       699.45940
_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 0.25000 0.37474 0.95923 1.00000
  Ca2 Ca 0.75000 0.62526 0.04077 1.00000
  Pr1 Pr 0.25000 0.39593 0.56203 1.00000
  Pr2 Pr 0.75000 0.60407 0.43797 1.00000
  Pr3 Pr 0.25000 0.87929 0.96211 1.00000
  Pr4 Pr 0.75000 0.12071 0.03789 1.00000
  Pr5 Pr 0.25000 0.86364 0.54129 1.00000
  Pr6 Pr 0.75000 0.13636 0.45871 1.00000
  Pr7 Pr 0.25000 0.64223 0.24561 1.00000
  Pr8 Pr 0.75000 0.35777 0.75439 1.00000
  Pr9 Pr 0.25000 0.63369 0.82614 1.00000
  Pr10 Pr 0.75000 0.36631 0.17386 1.00000
  Pr11 Pr 0.25000 0.10446 0.25128 1.00000
  Pr12 Pr 0.75000 0.89554 0.74872 1.00000
  Tm1 Tm 0.25000 0.12933 0.64972 1.00000
  Tm2 Tm 0.75000 0.87067 0.35028 1.00000
  Tm3 Tm 0.25000 0.36843 0.35518 1.00000
  Tm4 Tm 0.75000 0.63157 0.64482 1.00000
  Tm5 Tm 0.25000 0.12259 0.84786 1.00000
  Tm6 Tm 0.75000 0.87741 0.15214 1.00000
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