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Pm5Sm3Tc

Alexandria ALEX

Alex-ID: agm072748686 · Space group: P1 (#1)

Basic Information

Formula
Pm5Sm3Tc
Alex-ID
agm072748686
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
295.96
ų
Cell a
6.4403
Å
Cell b
6.4487
Å
Cell c
7.5548
Å
α angle
90.35
°
β angle
106.82
°
γ angle
99.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sm3Tc
Pm
5.00 · 55.6%
Sm
3.00 · 33.3%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
0.0673
eV/atom
Corrected total energy
-47.6840
eV
Raw total energy
-47.6840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6826
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C5_1269_spg1

Decomposition

PmSm2 SmTc2 Pm

Computed at

2024-09-24 22:55:35.393010

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: agm072748686).

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 agm072748686
data_agm072748686
_cell_length_a     6.44030
_cell_length_b     6.44868
_cell_length_c     7.55481
_cell_angle_alpha  90.34912
_cell_angle_beta   106.82286
_cell_angle_gamma  99.25723
_cell_volume       295.96221
_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
  Pm1 Pm 0.64877 0.62550 0.44258 1.00000
  Pm2 Pm 0.61814 0.12244 0.19624 1.00000
  Pm3 Pm 0.15999 0.87795 0.80380 1.00000
  Pm4 Pm 0.63838 0.12784 0.66736 1.00000
  Pm5 Pm 0.13921 0.87239 0.33254 1.00000
  Sm1 Sm 0.12876 0.37401 0.55749 1.00000
  Sm2 Sm 0.63614 0.59552 0.93364 1.00000
  Sm3 Sm 0.14177 0.40429 0.06612 1.00000
  Tc1 Tc 0.88884 0.00017 0.99996 1.00000
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