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Ca2PmPaSb4

Alexandria ALEX

Alex-ID: agm004842736 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ca2PmPaSb4
Alex-ID
agm004842736
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
255.50
ų
Cell a
4.5055
Å
Cell b
7.7582
Å
Cell c
7.7493
Å
α angle
109.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PmPaSb4
Ca
2.00 · 25.0%
Pm
1.00 · 12.5%
Pa
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.9072
eV/atom
Corrected total energy
-42.0005
eV
Raw total energy
-42.0005
eV

Electronic Structure

Indirect band gap
0.1363
eV
Direct band gap
0.1604
eV
DOS at Fermi level
-0.0540
Total magnetisation
-0.0979
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ca2PaSb3 PmSb

Computed at

2023-01-21 18:46:52.080919

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: agm004842736).

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 agm004842736
data_agm004842736
_cell_length_a     4.50553
_cell_length_b     7.75821
_cell_length_c     7.74925
_cell_angle_alpha  109.39378
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.50402
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.23649 0.23541 1.00000
  Sb2 Sb 0.50000 0.76351 0.76459 1.00000
  Sb3 Sb 0.00000 0.24276 0.76059 1.00000
  Sb4 Sb 0.00000 0.75724 0.23941 1.00000
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