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Pm3TcI

Alexandria ALEX

Alex-ID: agm005764697 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm3TcI
Alex-ID
agm005764697
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
307.39
ų
Cell a
3.8419
Å
Cell b
9.1905
Å
Cell c
9.5058
Å
α angle
113.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3TcI
Pm
6.00 · 60.0%
Tc
2.00 · 20.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
-0.3078
eV/atom
Corrected total energy
-55.4138
eV
Raw total energy
-55.4138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1926
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_5498_spg11

Decomposition

PmTcI Pm

Computed at

2023-07-06 01:12:12.465158

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: agm005764697).

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 agm005764697
data_agm005764697
_cell_length_a     3.84192
_cell_length_b     9.19049
_cell_length_c     9.50580
_cell_angle_alpha  113.67808
_cell_angle_beta   89.99993
_cell_angle_gamma  89.99997
_cell_volume       307.38578
_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 0.25000 0.62185 0.29880 1.00000
  Pm2 Pm 0.75000 0.37815 0.70120 1.00000
  Pm3 Pm 0.25000 0.03555 0.69618 1.00000
  Pm4 Pm 0.75000 0.23698 0.05146 1.00000
  Pm5 Pm 0.75000 0.96445 0.30382 1.00000
  Pm6 Pm 0.25000 0.76302 0.94854 1.00000
  Tc1 Tc 0.75000 0.60611 0.06827 1.00000
  Tc2 Tc 0.25000 0.39389 0.93173 1.00000
  I1 I 0.75000 0.71134 0.62250 1.00000
  I2 I 0.25000 0.28866 0.37750 1.00000
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