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PmTm3Tc

Alexandria ALEX

Alex-ID: agm005809564 · Space group: Pmmn (#59)

Basic Information

Formula
PmTm3Tc
Alex-ID
agm005809564
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
279.66
ų
Cell a
4.6148
Å
Cell b
8.3738
Å
Cell c
7.2370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm3Tc
Pm
2.00 · 20.0%
Tm
6.00 · 60.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.0253
eV/atom
Corrected total energy
-57.3153
eV
Raw total energy
-57.3153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1110_spg11

Decomposition

Tm3Tc Pm

Computed at

2023-07-06 01:30:21.487643

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: agm005809564).

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 agm005809564
data_agm005809564
_cell_length_a     4.61485
_cell_length_b     8.37383
_cell_length_c     7.23695
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       279.66441
_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 0.75000 0.25000 0.43280 1.00000
  Pm2 Pm 0.25000 0.75000 0.56720 1.00000
  Tm1 Tm 0.25000 0.45076 0.17084 1.00000
  Tm2 Tm 0.75000 0.54924 0.82916 1.00000
  Tm3 Tm 0.25000 0.04924 0.17084 1.00000
  Tm4 Tm 0.75000 0.95076 0.82916 1.00000
  Tm5 Tm 0.25000 0.25000 0.77668 1.00000
  Tm6 Tm 0.75000 0.75000 0.22332 1.00000
  Tc1 Tc 0.75000 0.25000 0.02815 1.00000
  Tc2 Tc 0.25000 0.75000 0.97185 1.00000
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