Navigation

HEAS Data Platform · Materials Science Database

PmY(TmSe2)2

Alexandria ALEX

Alex-ID: agm034121806 · Space group: Imma (#74)

Basic Information

Formula
PmY(TmSe2)2
Alex-ID
agm034121806
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
384.62
ų
Cell a
8.1629
Å
Cell b
8.1629
Å
Cell c
8.1629
Å
α angle
119.61
°
β angle
120.38
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY(TmSe2)2
Pm
2.00 · 12.5%
Y
2.00 · 12.5%
Tm
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-1.7250
eV/atom
Corrected total energy
-95.8378
eV
Raw total energy
-95.8378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
9.8549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PmTmSe2 YTmSe2

Computed at

2025-04-01 19:18:55

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: agm034121806).

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 agm034121806
data_agm034121806
_cell_length_a     8.16292
_cell_length_b     8.16292
_cell_length_c     8.16292
_cell_angle_alpha  119.60661
_cell_angle_beta   120.38219
_cell_angle_gamma  90.01102
_cell_volume       384.62199
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24749 0.23587 0.48838 1.00000
  Se2 Se 0.24749 0.75911 0.01162 1.00000
  Se3 Se 0.75251 0.24089 0.98838 1.00000
  Se4 Se 0.75251 0.76413 0.51162 1.00000
  Se5 Se 0.76076 0.75577 0.00499 1.00000
  Se6 Se 0.25079 0.75577 0.49501 1.00000
  Se7 Se 0.74921 0.24423 0.50499 1.00000
  Se8 Se 0.23924 0.24423 0.99501 1.00000
Get direct link