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AcTbPrEr2

Alexandria ALEX

Alex-ID: agm005000423 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcTbPrEr2
Alex-ID
agm005000423
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
368.88
ų
Cell a
6.5187
Å
Cell b
6.4555
Å
Cell c
9.3411
Å
α angle
110.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTbPrEr2
Ac
2.00 · 20.0%
Tb
2.00 · 20.0%
Pr
2.00 · 20.0%
Er
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3813
eV/atom
Formation energy
0.3779
eV/atom
Corrected total energy
-41.5213
eV
Raw total energy
-41.5213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
15.6392
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

Tb2PrEr6 Tb5Pr3 Ac Pr

Computed at

2022-07-05 01:59:44.301194

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: agm005000423).

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 agm005000423
data_agm005000423
_cell_length_a     6.51869
_cell_length_b     6.45552
_cell_length_c     9.34111
_cell_angle_alpha  110.21499
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.87504
_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 0.65805 0.31610 1.00000
  Ac2 Ac 0.75000 0.34195 0.68390 1.00000
  Tb1 Tb 0.75000 0.72909 0.45818 1.00000
  Tb2 Tb 0.25000 0.27091 0.54182 1.00000
  Pr1 Pr 0.25000 0.84736 0.69472 1.00000
  Pr2 Pr 0.75000 0.15264 0.30528 1.00000
  Er1 Er 0.50000 0.25118 1.00000 1.00000
  Er2 Er 0.00000 0.74882 0.00000 1.00000
  Er3 Er 0.50000 0.74882 0.00000 1.00000
  Er4 Er 0.00000 0.25118 1.00000 1.00000
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