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Pm2YTmIn4

Alexandria ALEX

Alex-ID: agm014535539 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm2YTmIn4
Alex-ID
agm014535539
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
218.48
ų
Cell a
5.3766
Å
Cell b
5.3766
Å
Cell c
7.5576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2YTmIn4
Pm
2.00 · 25.0%
Y
1.00 · 12.5%
Tm
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.4625
eV/atom
Corrected total energy
-35.2145
eV
Raw total energy
-35.2145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
3.6910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

PmTmIn2 PmYIn2

Computed at

2024-12-12 10:43:39

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: agm014535539).

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 agm014535539
data_agm014535539
_cell_length_a     5.37665
_cell_length_b     5.37665
_cell_length_c     7.55758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.47688
_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 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.74752 1.00000
  In2 In 0.50000 0.00000 0.25248 1.00000
  In3 In 0.00000 0.50000 0.25248 1.00000
  In4 In 0.00000 0.50000 0.74752 1.00000
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