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SrNd(ThAs2)2

Alexandria ALEX

Alex-ID: agm004862285 · Space group: P2/m (#10)

Basic Information

Formula
SrNd(ThAs2)2
Alex-ID
agm004862285
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
226.70
ų
Cell a
4.3062
Å
Cell b
7.4667
Å
Cell c
7.4742
Å
α angle
70.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNd(ThAs2)2
Sr
1.00 · 12.5%
Nd
1.00 · 12.5%
Th
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.4108
eV/atom
Corrected total energy
-51.1914
eV
Raw total energy
-51.1914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NdThAs2 SrThAs2

Computed at

2022-07-13 07:43:22.109405

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: agm004862285).

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 agm004862285
data_agm004862285
_cell_length_a     4.30620
_cell_length_b     7.46671
_cell_length_c     7.47418
_cell_angle_alpha  70.61525
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       226.69525
_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
  Sr1 Sr 0.50000 0.50000 1.00000 1.00000
  Nd1 Nd 0.00000 0.49999 0.50000 1.00000
  Th1 Th 0.00000 0.00000 1.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.76429 0.74082 1.00000
  As2 As 1.00000 0.23571 0.25918 1.00000
  As3 As 0.50000 0.75807 0.25129 1.00000
  As4 As 0.50000 0.24193 0.74871 1.00000
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