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CaEr(ThAs2)2

Alexandria ALEX

Alex-ID: agm004838656 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CaEr(ThAs2)2
Alex-ID
agm004838656
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
211.24
ų
Cell a
4.2299
Å
Cell b
7.3371
Å
Cell c
7.2280
Å
α angle
109.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.4070
eV/atom
Corrected total energy
-51.2637
eV
Raw total energy
-51.2637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Er5ThAs6 CaTh3As4 CaThAs2

Computed at

2022-07-18 01:02:45.272109

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: agm004838656).

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 agm004838656
data_agm004838656
_cell_length_a     4.22989
_cell_length_b     7.33705
_cell_length_c     7.22804
_cell_angle_alpha  109.66309
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.24075
_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 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.24449 0.24401 1.00000
  As2 As 0.50000 0.75551 0.75599 1.00000
  As3 As 0.00000 0.24617 0.75052 1.00000
  As4 As 0.00000 0.75383 0.24948 1.00000
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