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PmMnReSi2

Alexandria ALEX

Alex-ID: agm005019605 · Space group: I-4m2 (#119)

Basic Information

Formula
PmMnReSi2
Alex-ID
agm005019605
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
86.08
ų
Cell a
4.0331
Å
Cell b
4.0331
Å
Cell c
6.0117
Å
α angle
109.60
°
β angle
109.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMnReSi2
Pm
1.00 · 20.0%
Mn
1.00 · 20.0%
Re
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.5450
eV/atom
Corrected total energy
-39.9393
eV
Raw total energy
-39.9393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
3.6198
Total magnetisation
2.5277
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pm(MnSi)2 Pm(ReSi)2

Computed at

2022-07-05 03:25:51.421943

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: agm005019605).

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 agm005019605
data_agm005019605
_cell_length_a     4.03309
_cell_length_b     4.03309
_cell_length_c     6.01167
_cell_angle_alpha  109.59923
_cell_angle_beta   109.59923
_cell_angle_gamma  90.00000
_cell_volume       86.08189
_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 0.00000 0.00000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.61992 0.61992 0.23984 1.00000
  Si2 Si 0.38008 0.38008 0.76016 1.00000
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