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Ac2La5DyEr

Alexandria ALEX

Alex-ID: agm005165099 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac2La5DyEr
Alex-ID
agm005165099
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
681.54
ų
Cell a
5.6700
Å
Cell b
11.6733
Å
Cell c
10.6150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La5DyEr
Ac
4.00 · 22.2%
La
10.00 · 55.6%
Dy
2.00 · 11.1%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
0.1018
eV/atom
Corrected total energy
-82.2084
eV
Raw total energy
-82.2084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
26.3559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Ac La5Dy LaDy4 LaEr2

Computed at

2023-01-08 03:41:07.027522

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: agm005165099).

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 agm005165099
data_agm005165099
_cell_length_a     5.66995
_cell_length_b     11.67334
_cell_length_c     10.61496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.05534
_cell_volume       681.54121
_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
  Ac1 Ac 0.88446 0.76891 0.77250 1.00000
  Ac2 Ac 0.11560 0.23121 0.74388 1.00000
  Ac3 Ac 0.11554 0.23109 0.27250 1.00000
  Ac4 Ac 0.88440 0.76879 0.24388 1.00000
  La1 La 0.37556 0.75112 0.00823 1.00000
  La2 La 0.72269 0.44538 0.81944 1.00000
  La3 La 0.50002 0.00005 0.75824 1.00000
  La4 La 0.27729 0.55459 0.69707 1.00000
  La5 La 0.99467 0.98935 0.50815 1.00000
  La6 La 0.62444 0.24888 0.50823 1.00000
  La7 La 0.27731 0.55462 0.31944 1.00000
  La8 La 0.49998 0.99995 0.25824 1.00000
  La9 La 0.72271 0.44541 0.19707 1.00000
  La10 La 0.00533 0.01065 0.00815 1.00000
  Dy1 Dy 0.78753 0.57507 0.50823 1.00000
  Dy2 Dy 0.21247 0.42493 0.00823 1.00000
  Er1 Er 0.60319 0.20638 0.00823 1.00000
  Er2 Er 0.39681 0.79362 0.50823 1.00000
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