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Pm4ScAs5

Alexandria ALEX

Alex-ID: agm006102438 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm4ScAs5
Alex-ID
agm006102438
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
258.17
ų
Cell a
4.1882
Å
Cell b
4.1882
Å
Cell c
15.0129
Å
α angle
98.02
°
β angle
98.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ScAs5
Pm
4.00 · 40.0%
Sc
1.00 · 10.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-1.4573
eV/atom
Corrected total energy
-63.1548
eV
Raw total energy
-63.1548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
1.0951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

ScAs PmAs

Computed at

2023-10-18 01:17:41

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: agm006102438).

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 agm006102438
data_agm006102438
_cell_length_a     4.18821
_cell_length_b     4.18821
_cell_length_c     15.01290
_cell_angle_alpha  98.01817
_cell_angle_beta   98.01817
_cell_angle_gamma  90.00000
_cell_volume       258.16804
_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 0.40209 0.40209 0.80419 1.00000
  Pm2 Pm 0.80156 0.80156 0.60313 1.00000
  Pm3 Pm 0.19844 0.19844 0.39687 1.00000
  Pm4 Pm 0.59791 0.59791 0.19581 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  As1 As 0.09518 0.09518 0.19036 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.90482 0.90482 0.80964 1.00000
  As4 As 0.30042 0.30042 0.60083 1.00000
  As5 As 0.69958 0.69958 0.39917 1.00000
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