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Er2Zr2Np5

Alexandria ALEX

Alex-ID: agm009790787 · Space group: P-1 (#2)

Basic Information

Formula
Er2Zr2Np5
Alex-ID
agm009790787
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
202.46
ų
Cell a
3.3403
Å
Cell b
5.6823
Å
Cell c
11.4671
Å
α angle
79.17
°
β angle
81.01
°
γ angle
72.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Zr2Np5
Er
2.00 · 22.2%
Zr
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2700
eV/atom
Formation energy
0.2700
eV/atom
Corrected total energy
-88.4954
eV
Raw total energy
-88.4954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.6697
Total magnetisation
-0.4015
μB

Additional Information

Prototype ID

A2B2C5_313_spg12

Decomposition

Er Zr Np

Computed at

2024-04-21 02:03:00.447857

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: agm009790787).

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 agm009790787
data_agm009790787
_cell_length_a     3.34033
_cell_length_b     5.68229
_cell_length_c     11.46707
_cell_angle_alpha  79.16627
_cell_angle_beta   81.00528
_cell_angle_gamma  72.25461
_cell_volume       202.45771
_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 0.01945 0.66639 0.32025 1.00000
  Er2 Er 0.98055 0.33361 0.67975 1.00000
  Zr1 Zr 0.30115 0.16075 0.22138 1.00000
  Zr2 Zr 0.69885 0.83925 0.77862 1.00000
  Np1 Np 0.24870 0.37042 0.93191 1.00000
  Np2 Np 0.75130 0.62958 0.06809 1.00000
  Np3 Np 0.68879 0.15178 0.46608 1.00000
  Np4 Np 0.31121 0.84822 0.53392 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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