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Ca2DyHoSe4

Alexandria ALEX

Alex-ID: agm050696316 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2DyHoSe4
Alex-ID
agm050696316
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.74
ų
Cell a
7.1340
Å
Cell b
7.1340
Å
Cell c
7.1340
Å
α angle
131.79
°
β angle
131.79
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2DyHoSe4
Ca
2.00 · 25.0%
Dy
1.00 · 12.5%
Ho
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-1.8578
eV/atom
Corrected total energy
-42.0113
eV
Raw total energy
-42.0113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
2.6920
Total magnetisation
-0.0022
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

Dy3Ho2Se5 Dy2Ho3Se5 CaSe

Computed at

2025-07-01 16:44:29

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: agm050696316).

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 agm050696316
data_agm050696316
_cell_length_a     7.13404
_cell_length_b     7.13404
_cell_length_c     7.13404
_cell_angle_alpha  131.79302
_cell_angle_beta   131.79302
_cell_angle_gamma  70.55612
_cell_volume       197.73777
_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 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.75074 0.75074 0.00000 1.00000
  Se4 Se 0.24926 0.24926 0.00000 1.00000
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