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PmSmYTm

Alexandria ALEX

Alex-ID: agm005178755 · Space group: Imm2 (#44)

Basic Information

Formula
PmSmYTm
Alex-ID
agm005178755
Elements
4
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
131.09
ų
Cell a
3.7070
Å
Cell b
5.9277
Å
Cell c
6.9121
Å
α angle
115.39
°
β angle
74.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmYTm
Pm
1.00 · 25.0%
Sm
1.00 · 25.0%
Y
1.00 · 25.0%
Tm
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1517
eV/atom
Formation energy
0.1259
eV/atom
Corrected total energy
-19.9050
eV
Raw total energy
-19.9050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
8.6289
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD_222_spg8

Decomposition

PmY2 Pm2Sm3Tm YTm2

Computed at

2022-07-11 16:24:59.190137

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: agm005178755).

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 agm005178755
data_agm005178755
_cell_length_a     3.70703
_cell_length_b     5.92774
_cell_length_c     6.91206
_cell_angle_alpha  115.39125
_cell_angle_beta   74.51732
_cell_angle_gamma  90.00000
_cell_volume       131.08846
_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 0.65930 0.40025 0.80051 1.00000
  Sm1 Sm 0.17806 0.88233 0.76465 1.00000
  Y1 Y 0.42626 0.14017 0.28033 1.00000
  Tm1 Tm 0.92228 0.64191 0.28383 1.00000
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