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ErTm2NpAs4

Alexandria ALEX

Alex-ID: agm022052182 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
ErTm2NpAs4
Alex-ID
agm022052182
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
191.42
ų
Cell a
7.0566
Å
Cell b
7.0566
Å
Cell c
7.0566
Å
α angle
131.78
°
β angle
131.78
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm2NpAs4
Er
1.00 · 12.5%
Tm
2.00 · 25.0%
Np
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.2912
eV/atom
Corrected total energy
-55.3746
eV
Raw total energy
-55.3746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
11.0199
Total magnetisation
3.7479
μB

Additional Information

Prototype ID

ABC2D4_220_spg121

Decomposition

ErTmAs2 ErTm3As4 NpAs

Computed at

2025-06-30 14:36:57

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: agm022052182).

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 agm022052182
data_agm022052182
_cell_length_a     7.05662
_cell_length_b     7.05662
_cell_length_c     7.05662
_cell_angle_alpha  131.78343
_cell_angle_beta   131.78343
_cell_angle_gamma  70.57130
_cell_volume       191.42330
_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 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.25000 0.75000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  As1 As 0.24865 0.24865 0.00000 1.00000
  As2 As 0.75135 0.75135 0.00000 1.00000
  As3 As 0.00049 0.50049 0.50000 1.00000
  As4 As 0.49951 0.99951 0.50000 1.00000
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