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CaGeAs2

Alexandria ALEX

Alex-ID: agm002811685 · Space group: I-42d (#122)

Basic Information

Formula
CaGeAs2
Alex-ID
agm002811685
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
210.85
ų
Cell a
6.9592
Å
Cell b
6.9592
Å
Cell c
6.5703
Å
α angle
58.02
°
β angle
58.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGeAs2
As
4.00 · 50.0%
Ca
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.4855
eV/atom
Corrected total energy
-35.7209
eV
Raw total energy
-35.7209
eV

Electronic Structure

Indirect band gap
0.4808
eV
Direct band gap
0.6781
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

GeAs2 Ca3(GeAs2)2

Computed at

2016-03-14 15:32:45

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: agm002811685).

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 agm002811685
data_agm002811685
_cell_length_a     6.95919
_cell_length_b     6.95919
_cell_length_c     6.57033
_cell_angle_alpha  58.02208
_cell_angle_beta   58.02208
_cell_angle_gamma  90.00000
_cell_volume       210.84751
_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
  As1 As 0.68567 0.12500 0.25000 1.00000
  As2 As 0.06433 0.62500 0.25000 1.00000
  As3 As 0.37500 0.31433 0.75000 1.00000
  As4 As 0.87500 0.93567 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
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