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Pr(Tm3Co)2

Alexandria ALEX

Alex-ID: agm005706949 · Space group: Immm (#71)

Basic Information

Formula
Pr(Tm3Co)2
Alex-ID
agm005706949
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
459.87
ų
Cell a
8.4281
Å
Cell b
8.4281
Å
Cell c
8.4281
Å
α angle
107.72
°
β angle
108.22
°
γ angle
112.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Tm3Co)2
Pr
2.00 · 11.1%
Tm
12.00 · 66.7%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-0.0627
eV/atom
Corrected total energy
-92.8501
eV
Raw total energy
-92.8501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
21.3356
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Tm3Co Pr

Computed at

2023-07-06 21:41:29.022450

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: agm005706949).

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 agm005706949
data_agm005706949
_cell_length_a     8.42812
_cell_length_b     8.42812
_cell_length_c     8.42812
_cell_angle_alpha  107.71792
_cell_angle_beta   108.21783
_cell_angle_gamma  112.52202
_cell_volume       459.86796
_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
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.47775 0.29021 0.18755 1.00000
  Tm2 Tm 0.52225 0.70979 0.81245 1.00000
  Tm3 Tm 0.89734 0.70979 0.18755 1.00000
  Tm4 Tm 0.10266 0.29021 0.81245 1.00000
  Tm5 Tm 0.22227 0.76367 0.98594 1.00000
  Tm6 Tm 0.77773 0.23633 0.01406 1.00000
  Tm7 Tm 0.77773 0.76367 0.54139 1.00000
  Tm8 Tm 0.22227 0.23633 0.45861 1.00000
  Tm9 Tm 0.31437 0.99506 0.68069 1.00000
  Tm10 Tm 0.68563 0.00494 0.31931 1.00000
  Tm11 Tm 0.68563 0.36632 0.68069 1.00000
  Tm12 Tm 0.31437 0.63368 0.31931 1.00000
  Co1 Co 0.50000 0.38706 0.88706 1.00000
  Co2 Co 0.50000 0.61294 0.11294 1.00000
  Co3 Co 0.33370 1.00000 0.33370 1.00000
  Co4 Co 0.66630 0.00000 0.66630 1.00000
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