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Er2Np5Mn2

Alexandria ALEX

Alex-ID: agm009686505 · Space group: C2/m (#12)

Basic Information

Formula
Er2Np5Mn2
Alex-ID
agm009686505
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.84
ų
Cell a
7.8092
Å
Cell b
7.8092
Å
Cell c
7.4523
Å
α angle
74.06
°
β angle
74.06
°
γ angle
24.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Np5Mn2
Er
2.00 · 22.2%
Np
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2643
eV/atom
Formation energy
0.2618
eV/atom
Corrected total energy
-89.8125
eV
Raw total energy
-89.8125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
19.5140
Total magnetisation
1.9233
μB

Additional Information

Prototype ID

A2B2C5_347_spg12

Decomposition

Er Np Er2Mn17

Computed at

2024-03-29 17:11:47

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: agm009686505).

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 agm009686505
data_agm009686505
_cell_length_a     7.80918
_cell_length_b     7.80918
_cell_length_c     7.45228
_cell_angle_alpha  74.05775
_cell_angle_beta   74.05775
_cell_angle_gamma  24.78702
_cell_volume       182.84325
_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
  Er1 Er 0.10075 0.10075 0.86775 1.00000
  Er2 Er 0.89925 0.89925 0.13225 1.00000
  Np1 Np 0.30588 0.30588 0.54631 1.00000
  Np2 Np 0.69412 0.69412 0.45369 1.00000
  Np3 Np 0.19815 0.19815 0.21050 1.00000
  Np4 Np 0.80185 0.80185 0.78950 1.00000
  Np5 Np 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.45520 0.45520 0.75340 1.00000
  Mn2 Mn 0.54480 0.54480 0.24660 1.00000
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