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HEAS Data Platform · Materials Science Database

PmTm3Os

Alexandria ALEX

Alex-ID: agm005804728 · Space group: C2/m (#12)

Basic Information

Formula
PmTm3Os
Alex-ID
agm005804728
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.48
ų
Cell a
3.5940
Å
Cell b
9.4929
Å
Cell c
8.7891
Å
α angle
105.43
°
β angle
101.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm3Os
Pm
2.00 · 20.0%
Tm
6.00 · 60.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2772
eV/atom
Formation energy
0.0265
eV/atom
Corrected total energy
-58.5251
eV
Raw total energy
-58.5251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
11.6511
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

ABC3_2567_spg12

Decomposition

Tm3Os Pm

Computed at

2023-07-05 10:42:11.185551

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: agm005804728).

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 agm005804728
data_agm005804728
_cell_length_a     3.59402
_cell_length_b     9.49295
_cell_length_c     8.78906
_cell_angle_alpha  105.42667
_cell_angle_beta   101.79787
_cell_angle_gamma  90.00000
_cell_volume       282.48316
_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 0.69400 0.31209 0.38801 1.00000
  Pm2 Pm 0.30600 0.68791 0.61199 1.00000
  Tm1 Tm 0.00094 0.17452 0.00188 1.00000
  Tm2 Tm 0.99906 0.82548 0.99812 1.00000
  Tm3 Tm 0.31551 0.12638 0.63103 1.00000
  Tm4 Tm 0.68449 0.87362 0.36897 1.00000
  Tm5 Tm 0.09665 0.54609 0.19330 1.00000
  Tm6 Tm 0.90335 0.45391 0.80670 1.00000
  Os1 Os 0.86348 0.93703 0.72696 1.00000
  Os2 Os 0.13652 0.06297 0.27304 1.00000
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