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Sr2ErMn4Nb

Alexandria ALEX

Alex-ID: agm012880957 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr2ErMn4Nb
Alex-ID
agm012880957
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
366.50
ų
Cell a
7.1398
Å
Cell b
7.1398
Å
Cell c
7.1895
Å
α angle
89.97
°
β angle
89.97
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ErMn4Nb
Sr
4.00 · 25.0%
Er
2.00 · 12.5%
Mn
8.00 · 50.0%
Nb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.5631
eV/atom
Formation energy
0.5049
eV/atom
Corrected total energy
-101.3019
eV
Raw total energy
-101.3019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.5869
Total magnetisation
24.1172
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

Er2Mn17 Mn2Nb Sr Er

Computed at

2024-07-10 20:29:38.872073

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: agm012880957).

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 agm012880957
data_agm012880957
_cell_length_a     7.13977
_cell_length_b     7.13977
_cell_length_c     7.18955
_cell_angle_alpha  89.97157
_cell_angle_beta   89.97157
_cell_angle_gamma  90.00652
_cell_volume       366.49633
_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 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.00000 0.50000 0.50000 1.00000
  Sr4 Sr 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.26793 0.73145 0.80532 1.00000
  Mn2 Mn 0.73145 0.26793 0.80532 1.00000
  Mn3 Mn 0.26855 0.73207 0.19468 1.00000
  Mn4 Mn 0.73207 0.26855 0.19468 1.00000
  Mn5 Mn 0.26805 0.26805 0.19468 1.00000
  Mn6 Mn 0.26836 0.26836 0.80524 1.00000
  Mn7 Mn 0.73164 0.73164 0.19476 1.00000
  Mn8 Mn 0.73195 0.73195 0.80532 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
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