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Ca2Er3Np2

Alexandria ALEX

Alex-ID: agm010012201 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Er3Np2
Alex-ID
agm010012201
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.28
ų
Cell a
6.4460
Å
Cell b
6.4460
Å
Cell c
11.8016
Å
α angle
58.85
°
β angle
58.85
°
γ angle
32.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Er3Np2
Ca
2.00 · 28.6%
Er
3.00 · 42.9%
Np
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2711
eV/atom
Formation energy
0.2711
eV/atom
Corrected total energy
-41.6765
eV
Raw total energy
-41.6765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
12.2765
Total magnetisation
2.1214
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Ca Er Np

Computed at

2024-03-10 04:21:59.001606

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: agm010012201).

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 agm010012201
data_agm010012201
_cell_length_a     6.44598
_cell_length_b     6.44598
_cell_length_c     11.80165
_cell_angle_alpha  58.85250
_cell_angle_beta   58.85250
_cell_angle_gamma  32.55409
_cell_volume       222.28124
_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
  Ca1 Ca 0.68892 0.68892 0.88378 1.00000
  Ca2 Ca 0.31108 0.31108 0.11622 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.50615 0.50615 0.25392 1.00000
  Er3 Er 0.49385 0.49385 0.74608 1.00000
  Np1 Np 0.24810 0.24810 0.56708 1.00000
  Np2 Np 0.75190 0.75190 0.43292 1.00000
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