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HEAS Data Platform · Materials Science Database

Pm3Y5Tm4

Alexandria ALEX

Alex-ID: agm005694815 · Space group: P-1 (#2)

Basic Information

Formula
Pm3Y5Tm4
Alex-ID
agm005694815
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
383.50
ų
Cell a
7.1283
Å
Cell b
11.2686
Å
Cell c
12.8396
Å
α angle
151.29
°
β angle
56.34
°
γ angle
129.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Y5Tm4
Pm
3.00 · 25.0%
Y
5.00 · 41.7%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-64.1875
eV
Raw total energy
-64.1875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
16.4159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

PmY2 YTm2 PmTm2

Computed at

2023-06-29 13:57:45.855760

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: agm005694815).

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 agm005694815
data_agm005694815
_cell_length_a     7.12829
_cell_length_b     11.26864
_cell_length_c     12.83960
_cell_angle_alpha  151.28838
_cell_angle_beta   56.34182
_cell_angle_gamma  129.28317
_cell_volume       383.50090
_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 0.58629 0.16889 0.33481 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.41371 0.83111 0.66519 1.00000
  Y1 Y 0.33478 0.66733 0.83290 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.74853 0.50122 0.00120 1.00000
  Y4 Y 0.25147 0.49878 0.99880 1.00000
  Y5 Y 0.66522 0.33267 0.16710 1.00000
  Tm1 Tm 0.91806 0.83384 0.66758 1.00000
  Tm2 Tm 0.83570 0.66986 0.83457 1.00000
  Tm3 Tm 0.16430 0.33014 0.16543 1.00000
  Tm4 Tm 0.08194 0.16616 0.33242 1.00000
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