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Er2TmNpAs4

Alexandria ALEX

Alex-ID: agm017105496 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er2TmNpAs4
Alex-ID
agm017105496
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.03
ų
Cell a
7.0640
Å
Cell b
7.0640
Å
Cell c
7.0640
Å
α angle
131.78
°
β angle
131.78
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TmNpAs4
Er
2.00 · 25.0%
Tm
1.00 · 12.5%
Np
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-1.2953
eV/atom
Corrected total energy
-55.4986
eV
Raw total energy
-55.4986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
11.0670
Total magnetisation
3.7476
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

ErTmAs2 Er3TmAs4 NpAs

Computed at

2025-06-30 18:49:09

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: agm017105496).

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 agm017105496
data_agm017105496
_cell_length_a     7.06397
_cell_length_b     7.06397
_cell_length_c     7.06397
_cell_angle_alpha  131.78157
_cell_angle_beta   131.78157
_cell_angle_gamma  70.57423
_cell_volume       192.03213
_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
  Er2 Er 0.25000 0.75000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 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 0.24857 0.24857 0.00000 1.00000
  As4 As 0.75143 0.75143 1.00000 1.00000
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