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La4ErMgNp2

Alexandria ALEX

Alex-ID: agm012955892 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La4ErMgNp2
Alex-ID
agm012955892
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.89
ų
Cell a
6.0461
Å
Cell b
6.0461
Å
Cell c
12.5641
Å
α angle
80.26
°
β angle
80.26
°
γ angle
32.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4ErMgNp2
La
4.00 · 50.0%
Er
1.00 · 12.5%
Mg
1.00 · 12.5%
Np
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3615
eV/atom
Formation energy
0.3313
eV/atom
Corrected total energy
-49.0979
eV
Raw total energy
-49.0979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
21.0509
Total magnetisation
-9.8533
μB

Additional Information

Prototype ID

ABC2D4_652_spg12

Decomposition

La7Er LaEr2 Np LaMg

Computed at

2024-07-18 22:09:46.083312

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: agm012955892).

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 agm012955892
data_agm012955892
_cell_length_a     6.04608
_cell_length_b     6.04608
_cell_length_c     12.56411
_cell_angle_alpha  80.25986
_cell_angle_beta   80.25986
_cell_angle_gamma  32.79851
_cell_volume       244.88727
_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
  La1 La 0.75067 0.75067 0.87268 1.00000
  La2 La 0.24002 0.24002 0.62903 1.00000
  La3 La 0.24933 0.24933 0.12732 1.00000
  La4 La 0.75998 0.75998 0.37097 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.49565 0.49565 0.75523 1.00000
  Np2 Np 0.50435 0.50435 0.24477 1.00000
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