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Ac5La2YTm

Alexandria ALEX

Alex-ID: agm005153153 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac5La2YTm
Alex-ID
agm005153153
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
738.51
ų
Cell a
5.8487
Å
Cell b
11.8230
Å
Cell c
11.0224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5La2YTm
Ac
10.00 · 55.6%
La
4.00 · 22.2%
Y
2.00 · 11.1%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1290
eV/atom
Formation energy
0.1253
eV/atom
Corrected total energy
-80.4070
eV
Raw total energy
-80.4070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
25.6631
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

LaTm2 La7Tm Ac LaY2

Computed at

2023-01-19 19:47:46.062834

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: agm005153153).

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 agm005153153
data_agm005153153
_cell_length_a     5.84867
_cell_length_b     11.82305
_cell_length_c     11.02239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.32027
_cell_volume       738.50548
_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 0.36870 0.73739 0.00823 1.00000
  Ac2 Ac 0.71998 0.43995 0.82236 1.00000
  Ac3 Ac 0.50002 0.00003 0.75827 1.00000
  Ac4 Ac 0.27989 0.55978 0.69389 1.00000
  Ac5 Ac 0.99662 0.99324 0.50822 1.00000
  Ac6 Ac 0.63130 0.26261 0.50823 1.00000
  Ac7 Ac 0.28002 0.56005 0.32236 1.00000
  Ac8 Ac 0.49998 0.99997 0.25827 1.00000
  Ac9 Ac 0.72011 0.44022 0.19389 1.00000
  Ac10 Ac 0.00338 0.00676 0.00822 1.00000
  La1 La 0.88458 0.76916 0.76742 1.00000
  La2 La 0.11536 0.23071 0.74908 1.00000
  La3 La 0.11542 0.23084 0.26742 1.00000
  La4 La 0.88464 0.76929 0.24908 1.00000
  Y1 Y 0.60043 0.20087 0.00832 1.00000
  Y2 Y 0.39957 0.79913 0.50832 1.00000
  Tm1 Tm 0.80120 0.60240 0.50817 1.00000
  Tm2 Tm 0.19880 0.39760 0.00817 1.00000
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