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Sr3Mn2(CuP2)2

Alexandria ALEX

Alex-ID: agm002232645 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr3Mn2(CuP2)2
Alex-ID
agm002232645
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
219.43
ų
Cell a
4.0069
Å
Cell b
4.0069
Å
Cell c
15.7820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Mn2(CuP2)2
Sr
3.00 · 27.3%
Mn
2.00 · 18.2%
Cu
2.00 · 18.2%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.7000
eV/atom
Corrected total energy
-61.0665
eV
Raw total energy
-61.0665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6335
Total magnetisation
5.2329
μB

Additional Information

Prototype ID

A2B2C3D4_9_spg164

Decomposition

Sr(MnP)2 SrCuP

Computed at

2018-07-16 01:57:08

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: agm002232645).

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 agm002232645
data_agm002232645
_cell_length_a     4.00687
_cell_length_b     4.00687
_cell_length_c     15.78203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       219.43418
_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 0.00000 0.00000 0.72068 1.00000
  Sr2 Sr 0.00000 0.00000 0.00001 1.00000
  Sr3 Sr 0.00000 0.00000 0.27933 1.00000
  Mn1 Mn 0.66667 0.33333 0.44841 1.00000
  Mn2 Mn 0.33333 0.66667 0.55161 1.00000
  Cu1 Cu 0.66667 0.33333 0.85965 1.00000
  Cu2 Cu 0.33333 0.66667 0.14036 1.00000
  P1 P 0.66667 0.33333 0.13827 1.00000
  P2 P 0.33333 0.66667 0.86175 1.00000
  P3 P 0.66667 0.33333 0.59265 1.00000
  P4 P 0.33333 0.66667 0.40736 1.00000
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