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Sr(MnAs)3

Alexandria ALEX

Alex-ID: agm005909784 · Space group: R-3 (#148)

Basic Information

Formula
Sr(MnAs)3
Alex-ID
agm005909784
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
303.07
ų
Cell a
6.8507
Å
Cell b
6.8507
Å
Cell c
8.4406
Å
α angle
66.06
°
β angle
66.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(MnAs)3
Sr
2.00 · 14.3%
Mn
6.00 · 42.9%
As
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
-0.3044
eV/atom
Corrected total energy
-90.5557
eV
Raw total energy
-90.5557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
11.9807
Total magnetisation
15.5360
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

Sr(MnAs)2 MnAs

Computed at

2023-08-06 08:07:07.035790

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: agm005909784).

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 agm005909784
data_agm005909784
_cell_length_a     6.85072
_cell_length_b     6.85071
_cell_length_c     8.44060
_cell_angle_alpha  66.05752
_cell_angle_beta   66.05753
_cell_angle_gamma  59.99997
_cell_volume       303.06645
_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
  Sr1 Sr 0.66573 0.66573 0.00282 1.00000
  Sr2 Sr 0.33427 0.33427 0.99718 1.00000
  Mn1 Mn 0.21595 0.53194 0.39182 1.00000
  Mn2 Mn 0.86029 0.21595 0.39182 1.00000
  Mn3 Mn 0.53194 0.86029 0.39182 1.00000
  Mn4 Mn 0.46806 0.13971 0.60818 1.00000
  Mn5 Mn 0.13971 0.78405 0.60818 1.00000
  Mn6 Mn 0.78405 0.46806 0.60818 1.00000
  As1 As 0.41832 0.77793 0.71727 1.00000
  As2 As 0.77793 0.08649 0.71727 1.00000
  As3 As 0.08649 0.41832 0.71727 1.00000
  As4 As 0.91351 0.58168 0.28273 1.00000
  As5 As 0.22207 0.91351 0.28273 1.00000
  As6 As 0.58168 0.22207 0.28273 1.00000
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