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Er2Zr3Np2

Alexandria ALEX

Alex-ID: agm009674804 · Space group: C2/m (#12)

Basic Information

Formula
Er2Zr3Np2
Alex-ID
agm009674804
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.73
ų
Cell a
3.3987
Å
Cell b
5.9663
Å
Cell c
8.8487
Å
α angle
93.60
°
β angle
89.96
°
γ angle
73.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Zr3Np2
Er
2.00 · 28.6%
Zr
3.00 · 42.9%
Np
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
0.1430
eV/atom
Corrected total energy
-59.6509
eV
Raw total energy
-59.6509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
10.8303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Er Zr Np

Computed at

2024-03-09 02:13:56.793594

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: agm009674804).

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 agm009674804
data_agm009674804
_cell_length_a     3.39870
_cell_length_b     5.96627
_cell_length_c     8.84870
_cell_angle_alpha  93.59675
_cell_angle_beta   89.96440
_cell_angle_gamma  73.56671
_cell_volume       171.72979
_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 0.12614 0.74529 0.59412 1.00000
  Er2 Er 0.87386 0.25471 0.40588 1.00000
  Zr1 Zr 0.60371 0.79065 0.27093 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.39629 0.20935 0.72907 1.00000
  Np1 Np 0.71921 0.56237 0.91547 1.00000
  Np2 Np 0.28079 0.43763 0.08453 1.00000
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