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HEAS Data Platform · Materials Science Database

PmYTm

Alexandria ALEX

Alex-ID: agm005580554 · Space group: P-1 (#2)

Basic Information

Formula
PmYTm
Alex-ID
agm005580554
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.61
ų
Cell a
6.3010
Å
Cell b
6.7436
Å
Cell c
6.3097
Å
α angle
89.97
°
β angle
119.96
°
γ angle
62.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYTm
Pm
2.00 · 33.3%
Y
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
0.0081
eV/atom
Corrected total energy
-31.3216
eV
Raw total energy
-31.3216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
10.0616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1446_spg9

Decomposition

PmY2 PmTm2

Computed at

2023-06-18 14:18:53.219414

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: agm005580554).

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 agm005580554
data_agm005580554
_cell_length_a     6.30104
_cell_length_b     6.74355
_cell_length_c     6.30969
_cell_angle_alpha  89.96888
_cell_angle_beta   119.96255
_cell_angle_gamma  62.16729
_cell_volume       195.61270
_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 0.07771 0.55121 0.42393 1.00000
  Pm2 Pm 0.74476 0.04883 0.91976 1.00000
  Y1 Y 0.40715 0.05130 0.25429 1.00000
  Y2 Y 0.41533 0.54871 0.08943 1.00000
  Tm1 Tm 0.08008 0.04989 0.59120 1.00000
  Tm2 Tm 0.74240 0.55012 0.75252 1.00000
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