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Ca2Pr3Tm

Alexandria ALEX

Alex-ID: agm021237492 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2Pr3Tm
Alex-ID
agm021237492
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
217.76
ų
Cell a
8.4422
Å
Cell b
8.4422
Å
Cell c
5.1025
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr3Tm
Ca
2.00 · 33.3%
Pr
3.00 · 50.0%
Tm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
0.0966
eV/atom
Corrected total energy
-22.2476
eV
Raw total energy
-22.2476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
9.5691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_170_spg65

Decomposition

PrTm2 Ca Pr

Computed at

2025-04-13 13:03:41

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: agm021237492).

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 agm021237492
data_agm021237492
_cell_length_a     8.44218
_cell_length_b     8.44218
_cell_length_c     5.10246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.21546
_cell_volume       217.75890
_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 0.83493 0.16507 0.50000 1.00000
  Ca2 Ca 0.16507 0.83493 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.34201 0.65799 0.00000 1.00000
  Pr3 Pr 0.65799 0.34201 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
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