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AcLaTb2Ho

Alexandria ALEX

Alex-ID: agm005000259 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcLaTb2Ho
Alex-ID
agm005000259
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
377.59
ų
Cell a
6.4934
Å
Cell b
6.5753
Å
Cell c
9.4351
Å
α angle
110.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaTb2Ho
Ac
2.00 · 20.0%
La
2.00 · 20.0%
Tb
4.00 · 40.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3900
eV/atom
Formation energy
0.3855
eV/atom
Corrected total energy
-41.9031
eV
Raw total energy
-41.9031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
17.3421
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

Tb2Ho Ac La3Tb5 LaHo2

Computed at

2022-07-04 11:20:13.099082

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: agm005000259).

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 agm005000259
data_agm005000259
_cell_length_a     6.49338
_cell_length_b     6.57525
_cell_length_c     9.43510
_cell_angle_alpha  110.39231
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.59132
_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 0.25000 0.65725 0.31449 1.00000
  Ac2 Ac 0.75000 0.34275 0.68551 1.00000
  La1 La 0.25000 0.84535 0.69070 1.00000
  La2 La 0.75000 0.15465 0.30930 1.00000
  Tb1 Tb 0.50000 0.24520 0.00000 1.00000
  Tb2 Tb 0.00000 0.75480 1.00000 1.00000
  Tb3 Tb 0.50000 0.75480 1.00000 1.00000
  Tb4 Tb 0.00000 0.24520 0.00000 1.00000
  Ho1 Ho 0.75000 0.77170 0.54340 1.00000
  Ho2 Ho 0.25000 0.22830 0.45660 1.00000
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