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CaNd(ThAs2)2

Alexandria ALEX

Alex-ID: agm016874384 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CaNd(ThAs2)2
Alex-ID
agm016874384
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.45
ų
Cell a
7.3627
Å
Cell b
7.3627
Å
Cell c
7.3627
Å
α angle
131.62
°
β angle
131.62
°
γ angle
70.82
°

Composition

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

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.4095
eV/atom
Corrected total energy
-51.4936
eV
Raw total energy
-51.4936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Nd3ThAs4 CaTh3As4 CaThAs2

Computed at

2025-02-28 11:36:20

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: agm016874384).

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 agm016874384
data_agm016874384
_cell_length_a     7.36270
_cell_length_b     7.36270
_cell_length_c     7.36270
_cell_angle_alpha  131.62308
_cell_angle_beta   131.62308
_cell_angle_gamma  70.82499
_cell_volume       218.44673
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.75000 0.25000 0.50000 1.00000
  Th2 Th 0.25000 0.75000 0.50000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.25033 0.25033 0.00000 1.00000
  As4 As 0.74967 0.74967 0.00000 1.00000
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