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La2DyMgSe5

Alexandria ALEX

Alex-ID: agm005157201 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2DyMgSe5
Alex-ID
agm005157201
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
468.16
ų
Cell a
4.1621
Å
Cell b
9.0349
Å
Cell c
12.7936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2DyMgSe5
La
4.00 · 22.2%
Dy
2.00 · 11.1%
Mg
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-1.7889
eV/atom
Corrected total energy
-99.2121
eV
Raw total energy
-99.2121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5795
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

La4(DySe2)11 La6DySe8 La2Se3 MgSe

Computed at

2023-01-16 07:12:06.804177

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: agm005157201).

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 agm005157201
data_agm005157201
_cell_length_a     4.16214
_cell_length_b     9.03487
_cell_length_c     12.79359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.31697
_cell_volume       468.15935
_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
  La1 La 0.86425 0.72849 0.80471 1.00000
  La2 La 0.11140 0.22280 0.68716 1.00000
  La3 La 0.13575 0.27151 0.30471 1.00000
  La4 La 0.88860 0.77720 0.18716 1.00000
  Dy1 Dy 0.79474 0.58948 0.51109 1.00000
  Dy2 Dy 0.20526 0.41052 0.01109 1.00000
  Mg1 Mg 0.53303 0.06606 0.95862 1.00000
  Mg2 Mg 0.46697 0.93394 0.45862 1.00000
  Se1 Se 0.36631 0.73261 0.00034 1.00000
  Se2 Se 0.68401 0.36802 0.85768 1.00000
  Se3 Se 0.49257 0.98515 0.77127 1.00000
  Se4 Se 0.28455 0.56910 0.66622 1.00000
  Se5 Se 0.95055 0.90110 0.56688 1.00000
  Se6 Se 0.63369 0.26739 0.50034 1.00000
  Se7 Se 0.31599 0.63198 0.35768 1.00000
  Se8 Se 0.50743 0.01485 0.27127 1.00000
  Se9 Se 0.71545 0.43090 0.16622 1.00000
  Se10 Se 0.04945 0.09890 0.06688 1.00000
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