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Ca8Er4Np

Alexandria ALEX

Alex-ID: agm097341002 · Space group: Cm (#8)

Basic Information

Formula
Ca8Er4Np
Alex-ID
agm097341002
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
471.40
ų
Cell a
3.6830
Å
Cell b
10.4278
Å
Cell c
12.7401
Å
α angle
103.07
°
β angle
98.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Er4Np
Ca
8.00 · 61.5%
Er
4.00 · 30.8%
Np
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2299
eV/atom
Formation energy
0.2299
eV/atom
Corrected total energy
-44.2194
eV
Raw total energy
-44.2194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2230
Total magnetisation
-5.4126
μB

Additional Information

Prototype ID

AB4C8_1225_spg6

Decomposition

Ca Er Np

Computed at

2025-06-20 23:58:11

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: agm097341002).

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 agm097341002
data_agm097341002
_cell_length_a     3.68296
_cell_length_b     10.42782
_cell_length_c     12.74009
_cell_angle_alpha  103.07335
_cell_angle_beta   98.25207
_cell_angle_gamma  89.99751
_cell_volume       471.40344
_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 0.93860 0.85513 0.26103 1.00000
  Ca2 Ca 0.89468 0.18944 0.17437 1.00000
  Ca3 Ca 0.65700 0.38818 0.69891 1.00000
  Ca4 Ca 0.56001 0.78398 0.50414 1.00000
  Ca5 Ca 0.52487 0.14939 0.43465 1.00000
  Ca6 Ca 0.41830 0.53127 0.21968 1.00000
  Ca7 Ca 0.18180 0.72130 0.74802 1.00000
  Ca8 Ca 0.27743 0.31303 0.94102 1.00000
  Er1 Er 0.74502 0.01332 0.87534 1.00000
  Er2 Er 0.79870 0.62973 0.98221 1.00000
  Er3 Er 0.03879 0.46730 0.46185 1.00000
  Er4 Er 0.14075 0.06728 0.66629 1.00000
  Np1 Np 0.32405 0.89064 0.03247 1.00000
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