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ScMoP

Alexandria ALEX

Alex-ID: agm005671880 · Space group: P4_2/m (#84)

Basic Information

Formula
ScMoP
Alex-ID
agm005671880
Elements
3
Sites
12
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
211.53
ų
Cell a
3.5260
Å
Cell b
7.7453
Å
Cell c
7.7453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMoP
Sc
4.00 · 33.3%
Mo
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3509
eV/atom
Formation energy
-0.6433
eV/atom
Corrected total energy
-98.0099
eV
Raw total energy
-98.0099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8743_spg84

Decomposition

Mo ScP

Computed at

2023-06-18 06:24:45.865682

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: agm005671880).

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 agm005671880
data_agm005671880
_cell_length_a     3.52605
_cell_length_b     7.74531
_cell_length_c     7.74531
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.52662
_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
  Sc1 Sc 0.50000 0.78663 0.57950 1.00000
  Sc2 Sc 0.00000 0.42050 0.78663 1.00000
  Sc3 Sc 0.00000 0.57950 0.21337 1.00000
  Sc4 Sc 0.50000 0.21337 0.42050 1.00000
  Mo1 Mo 0.50000 0.87575 0.15161 1.00000
  Mo2 Mo 0.50000 0.12425 0.84839 1.00000
  Mo3 Mo 0.00000 0.15161 0.12425 1.00000
  Mo4 Mo 0.00000 0.84839 0.87575 1.00000
  P1 P 0.50000 0.36080 0.07441 1.00000
  P2 P 0.00000 0.92559 0.36080 1.00000
  P3 P 0.00000 0.07441 0.63920 1.00000
  P4 P 0.50000 0.63920 0.92559 1.00000
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