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Pm5Mn3As8

Alexandria ALEX

Alex-ID: agm009434585 · Space group: R-3m (#166)

Basic Information

Formula
Pm5Mn3As8
Alex-ID
agm009434585
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.77
ų
Cell a
7.9989
Å
Cell b
7.9989
Å
Cell c
7.9989
Å
α angle
61.59
°
β angle
61.59
°
γ angle
61.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Mn3As8
Pm
5.00 · 31.3%
Mn
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2471
eV/atom
Formation energy
-0.8079
eV/atom
Corrected total energy
-101.3847
eV
Raw total energy
-101.3847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
9.2402
Total magnetisation
11.2954
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

MnAs PmAs

Computed at

2024-07-10 15:48:27.084201

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: agm009434585).

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 agm009434585
data_agm009434585
_cell_length_a     7.99891
_cell_length_b     7.99891
_cell_length_c     7.99891
_cell_angle_alpha  61.58679
_cell_angle_beta   61.58679
_cell_angle_gamma  61.58679
_cell_volume       374.77384
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  As1 As 0.25032 0.25032 0.77470 1.00000
  As2 As 0.77470 0.25032 0.25032 1.00000
  As3 As 0.25032 0.77470 0.25032 1.00000
  As4 As 0.76443 0.76443 0.76443 1.00000
  As5 As 0.74968 0.74968 0.22530 1.00000
  As6 As 0.22530 0.74968 0.74968 1.00000
  As7 As 0.74968 0.22530 0.74968 1.00000
  As8 As 0.23557 0.23557 0.23557 1.00000
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