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PmSm(TmSb2)2

Alexandria ALEX

Alex-ID: agm004843371 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
PmSm(TmSb2)2
Alex-ID
agm004843371
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
242.71
ų
Cell a
4.4150
Å
Cell b
7.6315
Å
Cell c
7.6419
Å
α angle
70.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm(TmSb2)2
Pm
1.00 · 12.5%
Sm
1.00 · 12.5%
Tm
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.1210
eV/atom
Corrected total energy
-43.8746
eV
Raw total energy
-43.8746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
1.1039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pm3SmSb4 PmSm3Sb4 TmSb

Computed at

2022-07-19 16:54:07.738224

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: agm004843371).

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 agm004843371
data_agm004843371
_cell_length_a     4.41501
_cell_length_b     7.63150
_cell_length_c     7.64191
_cell_angle_alpha  70.49626
_cell_angle_beta   89.99978
_cell_angle_gamma  89.99976
_cell_volume       242.70575
_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 0.49999 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.75953 0.74745 1.00000
  Sb2 Sb 1.00000 0.24047 0.25255 1.00000
  Sb3 Sb 0.50000 0.76007 0.24602 1.00000
  Sb4 Sb 0.50000 0.23993 0.75397 1.00000
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