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Tm5PaCo6

Alexandria ALEX

Alex-ID: agm006136014 · Space group: Immm (#71)

Basic Information

Formula
Tm5PaCo6
Alex-ID
agm006136014
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.63
ų
Cell a
4.7152
Å
Cell b
6.6042
Å
Cell c
7.9965
Å
α angle
65.61
°
β angle
72.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5PaCo6
Co
6.00 · 50.0%
Tm
5.00 · 41.7%
Pa
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.2634
eV/atom
Corrected total energy
-77.7600
eV
Raw total energy
-77.7600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
9.6295
Total magnetisation
1.2664
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmCo2 Tm2PaCo2 TmCo

Computed at

2023-08-24 17:45:03.225695

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: agm006136014).

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 agm006136014
data_agm006136014
_cell_length_a     4.71522
_cell_length_b     6.60416
_cell_length_c     7.99652
_cell_angle_alpha  65.60583
_cell_angle_beta   72.89984
_cell_angle_gamma  90.00346
_cell_volume       214.63426
_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
  Co1 Co 0.84833 0.62335 0.30277 1.00000
  Co2 Co 0.84829 0.07385 0.30298 1.00000
  Co3 Co 0.50005 0.77074 1.00000 1.00000
  Co4 Co 0.49995 0.22926 0.00000 1.00000
  Co5 Co 0.15171 0.92615 0.69702 1.00000
  Co6 Co 0.15167 0.37665 0.69723 1.00000
  Tm1 Tm 0.67706 0.17716 0.64570 1.00000
  Tm2 Tm 0.33620 0.33644 0.32710 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66380 0.66356 0.67290 1.00000
  Tm5 Tm 0.32294 0.82284 0.35430 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
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