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NdMnReSi2

Alexandria ALEX

Alex-ID: agm005019598 · Space group: I-4m2 (#119)

Basic Information

Formula
NdMnReSi2
Alex-ID
agm005019598
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
87.02
ų
Cell a
4.0480
Å
Cell b
4.0480
Å
Cell c
6.0326
Å
α angle
109.60
°
β angle
109.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMnReSi2
Nd
1.00 · 20.0%
Mn
1.00 · 20.0%
Re
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.5295
eV/atom
Corrected total energy
-39.8834
eV
Raw total energy
-39.8834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
3.6234
Total magnetisation
2.4993
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Nd(MnSi)2 Nd(ReSi)2

Computed at

2022-08-04 18:04:39.840711

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: agm005019598).

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 agm005019598
data_agm005019598
_cell_length_a     4.04805
_cell_length_b     4.04805
_cell_length_c     6.03258
_cell_angle_alpha  109.60387
_cell_angle_beta   109.60387
_cell_angle_gamma  90.00000
_cell_volume       87.01720
_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
  Nd1 Nd 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 0.62109 0.62109 0.24217 1.00000
  Si2 Si 0.37891 0.37891 0.75783 1.00000
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