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NdEr2ThAs4

Alexandria ALEX

Alex-ID: agm045291399 · Space group: Imma (#74)

Basic Information

Formula
NdEr2ThAs4
Alex-ID
agm045291399
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
411.01
ų
Cell a
8.3445
Å
Cell b
8.3445
Å
Cell c
8.3445
Å
α angle
119.86
°
β angle
120.09
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr2ThAs4
Nd
2.00 · 12.5%
Er
4.00 · 25.0%
Th
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.4992
eV/atom
Corrected total energy
-103.8248
eV
Raw total energy
-103.8248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1060
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

Nd2ThAs3 Er5ThAs6 Er3ThAs4

Computed at

2025-02-26 16:39:19

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: agm045291399).

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 agm045291399
data_agm045291399
_cell_length_a     8.34455
_cell_length_b     8.34455
_cell_length_c     8.34455
_cell_angle_alpha  119.86365
_cell_angle_beta   120.08829
_cell_angle_gamma  90.04174
_cell_volume       411.00677
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  As1 As 0.74734 0.75547 0.50812 1.00000
  As2 As 0.74734 0.23922 0.99188 1.00000
  As3 As 0.25266 0.76078 0.00812 1.00000
  As4 As 0.25266 0.24453 0.49188 1.00000
  As5 As 0.74770 0.75407 0.99363 1.00000
  As6 As 0.26045 0.75407 0.50637 1.00000
  As7 As 0.73955 0.24593 0.49363 1.00000
  As8 As 0.25230 0.24593 0.00637 1.00000
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