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Ca2Er(ThSb2)3

Alexandria ALEX

Alex-ID: agm039855422 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Er(ThSb2)3
Alex-ID
agm039855422
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.63
ų
Cell a
10.0166
Å
Cell b
10.0166
Å
Cell c
8.9588
Å
α angle
77.81
°
β angle
102.19
°
γ angle
154.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Er(ThSb2)3
Ca
2.00 · 16.7%
Er
1.00 · 8.3%
Th
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.9940
eV/atom
Corrected total energy
-67.4968
eV
Raw total energy
-67.4968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7614
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

Ca3Th5Sb8 CaEr3(ThSb3)2 CaThSb2

Computed at

2025-02-06 22:38:41

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: agm039855422).

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 agm039855422
data_agm039855422
_cell_length_a     10.01663
_cell_length_b     10.01663
_cell_length_c     8.95879
_cell_angle_alpha  77.80929
_cell_angle_beta   102.19071
_cell_angle_gamma  154.00317
_cell_volume       384.62670
_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 0.83324 0.16676 0.66594 1.00000
  Ca2 Ca 0.16676 0.83324 0.33406 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.83146 0.16854 0.16709 1.00000
  Th3 Th 0.16854 0.83146 0.83291 1.00000
  Sb1 Sb 0.33619 0.66381 0.91899 1.00000
  Sb2 Sb 0.66578 0.33422 0.58420 1.00000
  Sb3 Sb 0.66381 0.33619 0.08101 1.00000
  Sb4 Sb 0.99938 0.00062 0.24332 1.00000
  Sb5 Sb 0.00062 0.99938 0.75668 1.00000
  Sb6 Sb 0.33422 0.66578 0.41580 1.00000
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