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Pm3Sb2P

Alexandria ALEX

Alex-ID: agm005759809 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm3Sb2P
Alex-ID
agm005759809
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.20
ų
Cell a
4.3862
Å
Cell b
4.3862
Å
Cell c
9.7680
Å
α angle
102.97
°
β angle
102.97
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sb2P
Pm
3.00 · 50.0%
Sb
2.00 · 33.3%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-1.2580
eV/atom
Corrected total energy
-35.4544
eV
Raw total energy
-35.4544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
0.8065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

PmSb PmP

Computed at

2023-08-29 20:03:39.038465

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: agm005759809).

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 agm005759809
data_agm005759809
_cell_length_a     4.38625
_cell_length_b     4.38623
_cell_length_c     9.76801
_cell_angle_alpha  102.97362
_cell_angle_beta   102.97166
_cell_angle_gamma  90.00808
_cell_volume       178.20423
_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 0.93404 0.93597 0.87396 1.00000
  Pm2 Pm 0.27760 0.27888 0.56055 1.00000
  Pm3 Pm 0.59100 0.59227 0.18736 1.00000
  Sb1 Sb 0.10317 0.10438 0.21165 1.00000
  Sb2 Sb 0.76547 0.76670 0.53627 1.00000
  P1 P 0.43407 0.43593 0.87396 1.00000
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