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Ca2ZrPaSb4

Alexandria ALEX

Alex-ID: agm004842585 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ca2ZrPaSb4
Alex-ID
agm004842585
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
238.44
ų
Cell a
4.3461
Å
Cell b
7.4733
Å
Cell c
7.7533
Å
α angle
108.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZrPaSb4
Ca
2.00 · 25.0%
Zr
1.00 · 12.5%
Pa
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.7620
eV/atom
Corrected total energy
-44.6362
eV
Raw total energy
-44.6362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.1978
Total magnetisation
0.3874
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ca2PaSb3 ZrSb

Computed at

2022-07-18 00:55:49.549918

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: agm004842585).

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 agm004842585
data_agm004842585
_cell_length_a     4.34615
_cell_length_b     7.47329
_cell_length_c     7.75327
_cell_angle_alpha  108.76531
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.44054
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.23716 0.23005 1.00000
  Sb2 Sb 0.50000 0.76284 0.76995 1.00000
  Sb3 Sb 0.00000 0.24746 0.76519 1.00000
  Sb4 Sb 0.00000 0.75254 0.23481 1.00000
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