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HEAS Data Platform · Materials Science Database

PmYTm5

Alexandria ALEX

Alex-ID: agm003757697 · Space group: Imm2 (#44)

Basic Information

Formula
PmYTm5
Alex-ID
agm003757697
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
284.04
ų
Cell a
6.1464
Å
Cell b
7.9451
Å
Cell c
7.6848
Å
α angle
121.13
°
β angle
113.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYTm5
Pm
1.00 · 14.3%
Y
1.00 · 14.3%
Tm
5.00 · 71.4%

Energy & Stability

Energy above hull
1.0253
eV/atom
Formation energy
1.0179
eV/atom
Corrected total energy
-26.4461
eV
Raw total energy
-26.4461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2471
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC5_348_spg44

Decomposition

YTm7 YTm2 PmTm2

Computed at

2022-04-19 20:43:36.143545

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: agm003757697).

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 agm003757697
data_agm003757697
_cell_length_a     6.14637
_cell_length_b     7.94508
_cell_length_c     7.68483
_cell_angle_alpha  121.12670
_cell_angle_beta   113.57209
_cell_angle_gamma  90.00000
_cell_volume       284.03709
_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 0.69772 0.50000 1.00000 1.00000
  Y1 Y 0.93924 0.00000 0.00000 1.00000
  Tm1 Tm 0.18343 0.25755 0.51510 1.00000
  Tm2 Tm 0.17115 0.50000 1.00000 1.00000
  Tm3 Tm 0.66832 0.74245 0.48490 1.00000
  Tm4 Tm 0.43542 0.81992 0.00000 1.00000
  Tm5 Tm 0.43542 0.18008 1.00000 1.00000
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