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AcLa2TbTm

Alexandria ALEX

Alex-ID: agm005000239 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcLa2TbTm
Alex-ID
agm005000239
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
384.35
ų
Cell a
7.5044
Å
Cell b
8.4083
Å
Cell c
7.4011
Å
α angle
124.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2TbTm
Ac
2.00 · 20.0%
La
4.00 · 40.0%
Tb
2.00 · 20.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3488
eV/atom
Formation energy
0.3448
eV/atom
Corrected total energy
-42.6863
eV
Raw total energy
-42.6863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4110
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_1732_spg63

Decomposition

LaTb La5Tb LaTm2 Ac

Computed at

2022-07-04 09:53:06.689512

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: agm005000239).

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 agm005000239
data_agm005000239
_cell_length_a     7.50445
_cell_length_b     8.40825
_cell_length_c     7.40111
_cell_angle_alpha  124.61364
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.34555
_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 0.75857 0.51713 1.00000
  Ac2 Ac 0.75000 0.24143 0.48287 1.00000
  La1 La 0.50000 0.30150 1.00000 1.00000
  La2 La 0.00000 0.69850 0.00000 1.00000
  La3 La 0.50000 0.69850 0.00000 1.00000
  La4 La 0.00000 0.30150 1.00000 1.00000
  Tb1 Tb 0.25000 0.05041 0.10082 1.00000
  Tb2 Tb 0.75000 0.94959 0.89918 1.00000
  Tm1 Tm 0.75000 0.69668 0.39336 1.00000
  Tm2 Tm 0.25000 0.30332 0.60664 1.00000
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