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PmY2(ThSb2)3

Alexandria ALEX

Alex-ID: agm053396567 · Space group: C2/m (#12)

Basic Information

Formula
PmY2(ThSb2)3
Alex-ID
agm053396567
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.85
ų
Cell a
7.7513
Å
Cell b
7.7513
Å
Cell c
7.7006
Å
α angle
80.33
°
β angle
99.67
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY2(ThSb2)3
Pm
1.00 · 8.3%
Y
2.00 · 16.7%
Th
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.0450
eV/atom
Corrected total energy
-77.2184
eV
Raw total energy
-77.2184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

PmY3(ThSb3)2 PmTh3Sb4 Y3ThSb4

Computed at

2025-01-22 03:07:22

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: agm053396567).

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 agm053396567
data_agm053396567
_cell_length_a     7.75127
_cell_length_b     7.75127
_cell_length_c     7.70062
_cell_angle_alpha  80.33155
_cell_angle_beta   99.66845
_cell_angle_gamma  60.09861
_cell_volume       377.85007
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33255 0.33255 0.00000 1.00000
  Y2 Y 0.66745 0.66745 0.00000 1.00000
  Th1 Th 0.16500 0.16500 0.50000 1.00000
  Th2 Th 0.83500 0.83500 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.41877 0.91815 0.24480 1.00000
  Sb2 Sb 0.25668 0.74332 0.75753 1.00000
  Sb3 Sb 0.58123 0.08185 0.75520 1.00000
  Sb4 Sb 0.08185 0.58123 0.24480 1.00000
  Sb5 Sb 0.74332 0.25668 0.24247 1.00000
  Sb6 Sb 0.91815 0.41877 0.75520 1.00000
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