Navigation

HEAS Data Platform · Materials Science Database

AcPr2HoTm

Alexandria ALEX

Alex-ID: agm005010587 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AcPr2HoTm
Alex-ID
agm005010587
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
357.20
ų
Cell a
5.9173
Å
Cell b
9.9045
Å
Cell c
6.4568
Å
α angle
109.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr2HoTm
Ac
2.00 · 20.0%
Pr
4.00 · 40.0%
Ho
2.00 · 20.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
0.0484
eV/atom
Corrected total energy
-44.9684
eV
Raw total energy
-44.9684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
16.4969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

HoTm5 Pr2Ho7 Ac Pr

Computed at

2022-08-04 13:43:04.354115

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: agm005010587).

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 agm005010587
data_agm005010587
_cell_length_a     5.91731
_cell_length_b     9.90453
_cell_length_c     6.45680
_cell_angle_alpha  109.27861
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.20077
_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 0.10474 0.96741 1.00000
  Ac2 Ac 0.75000 0.89526 0.03259 1.00000
  Pr1 Pr 0.75000 0.70057 0.43379 1.00000
  Pr2 Pr 0.25000 0.29943 0.56621 1.00000
  Pr3 Pr 0.75000 0.49749 0.83514 1.00000
  Pr4 Pr 0.25000 0.50251 0.16486 1.00000
  Ho1 Ho 0.25000 0.89603 0.37183 1.00000
  Ho2 Ho 0.75000 0.10397 0.62817 1.00000
  Tm1 Tm 0.25000 0.69370 0.75780 1.00000
  Tm2 Tm 0.75000 0.30630 0.24220 1.00000
Get direct link