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PmTcMo

Alexandria ALEX

Alex-ID: agm005697805 · Space group: Imma (#74)

Basic Information

Formula
PmTcMo
Alex-ID
agm005697805
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
119.31
ų
Cell a
5.4788
Å
Cell b
5.5146
Å
Cell c
5.5146
Å
α angle
61.28
°
β angle
60.21
°
γ angle
60.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTcMo
Pm
2.00 · 33.3%
Tc
2.00 · 33.3%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
0.0809
eV/atom
Corrected total energy
-51.4102
eV
Raw total energy
-51.4102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0497
eV
DOS at Fermi level
4.9086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Pm PmTc2 Mo

Computed at

2023-06-17 20:49:13.594293

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: agm005697805).

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 agm005697805
data_agm005697805
_cell_length_a     5.47876
_cell_length_b     5.51461
_cell_length_c     5.51461
_cell_angle_alpha  61.28391
_cell_angle_beta   60.21481
_cell_angle_gamma  60.21481
_cell_volume       119.30665
_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 0.87240 0.37760 0.37760 1.00000
  Pm2 Pm 0.12760 0.62240 0.62240 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
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