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HoEr2NpAs4

Alexandria ALEX

Alex-ID: agm017996421 · Space group: I4/mmm (#139)

Basic Information

Formula
HoEr2NpAs4
Alex-ID
agm017996421
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
193.28
ų
Cell a
7.0801
Å
Cell b
7.0801
Å
Cell c
7.0801
Å
α angle
131.79
°
β angle
131.79
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2NpAs4
Ho
1.00 · 12.5%
Er
2.00 · 25.0%
Np
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.3024
eV/atom
Corrected total energy
-55.6619
eV
Raw total energy
-55.6619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
11.1088
Total magnetisation
3.7455
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

HoErAs2 HoEr3As4 NpAs

Computed at

2025-06-30 18:41:27

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: agm017996421).

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 agm017996421
data_agm017996421
_cell_length_a     7.08006
_cell_length_b     7.08006
_cell_length_c     7.08006
_cell_angle_alpha  131.79434
_cell_angle_beta   131.79434
_cell_angle_gamma  70.55404
_cell_volume       193.27554
_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
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.75000 0.25000 0.50000 1.00000
  Er2 Er 0.25000 0.75000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.24766 0.24766 0.00000 1.00000
  As4 As 0.75234 0.75234 0.00000 1.00000
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