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Ca2ErZrSb4

Alexandria ALEX

Alex-ID: agm004842579 · Space group: P2/m (#10)

Basic Information

Formula
Ca2ErZrSb4
Alex-ID
agm004842579
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
237.47
ų
Cell a
4.2823
Å
Cell b
7.4789
Å
Cell c
7.8083
Å
α angle
108.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ErZrSb4
Ca
2.00 · 25.0%
Er
1.00 · 12.5%
Zr
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.8674
eV/atom
Corrected total energy
-40.5440
eV
Raw total energy
-40.5440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CaSb ErSb ZrSb

Computed at

2022-07-18 00:56:45.486730

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: agm004842579).

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 agm004842579
data_agm004842579
_cell_length_a     4.28229
_cell_length_b     7.47889
_cell_length_c     7.80832
_cell_angle_alpha  108.26737
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.47265
_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
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.23386 0.22819 1.00000
  Sb2 Sb 0.50000 0.76614 0.77181 1.00000
  Sb3 Sb 0.00000 0.24630 0.76677 1.00000
  Sb4 Sb 0.00000 0.75370 0.23323 1.00000
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