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Er2Np3Ti2

Alexandria ALEX

Alex-ID: agm009620331 · Space group: Cm (#8)

Basic Information

Formula
Er2Np3Ti2
Alex-ID
agm009620331
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
152.23
ų
Cell a
3.1400
Å
Cell b
4.6919
Å
Cell c
10.6018
Å
α angle
77.21
°
β angle
88.10
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Np3Ti2
Er
2.00 · 28.6%
Np
3.00 · 42.9%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3409
eV/atom
Formation energy
0.3409
eV/atom
Corrected total energy
-61.3518
eV
Raw total energy
-61.3518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.6341
Total magnetisation
4.4936
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Er Np Ti

Computed at

2024-04-20 08:30:30.766489

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: agm009620331).

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 agm009620331
data_agm009620331
_cell_length_a     3.14003
_cell_length_b     4.69190
_cell_length_c     10.60179
_cell_angle_alpha  77.21092
_cell_angle_beta   88.09653
_cell_angle_gamma  90.00563
_cell_volume       152.22973
_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 0.53695 0.41620 0.16242 1.00000
  Er2 Er 0.54412 0.58397 0.82710 1.00000
  Np1 Np 0.03880 0.99980 0.99519 1.00000
  Np2 Np 0.31300 0.73784 0.51906 1.00000
  Np3 Np 0.58316 0.26214 0.47042 1.00000
  Ti1 Ti 0.04721 0.84421 0.30629 1.00000
  Ti2 Ti 0.01311 0.14930 0.69649 1.00000
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