Navigation

HEAS Data Platform · Materials Science Database

AcPrEr2Tm

Alexandria ALEX

Alex-ID: agm005000402 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcPrEr2Tm
Alex-ID
agm005000402
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
367.70
ų
Cell a
6.4504
Å
Cell b
6.4413
Å
Cell c
9.4177
Å
α angle
110.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrEr2Tm
Ac
2.00 · 20.0%
Pr
2.00 · 20.0%
Er
4.00 · 40.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3980
eV/atom
Formation energy
0.3927
eV/atom
Corrected total energy
-41.0525
eV
Raw total energy
-41.0525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
17.0375
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

Er2Tm Ac Pr

Computed at

2022-07-05 01:22:45.737114

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: agm005000402).

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 agm005000402
data_agm005000402
_cell_length_a     6.45041
_cell_length_b     6.44133
_cell_length_c     9.41769
_cell_angle_alpha  109.99756
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.70481
_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 0.65839 0.31678 1.00000
  Ac2 Ac 0.75000 0.34161 0.68322 1.00000
  Pr1 Pr 0.25000 0.84695 0.69390 1.00000
  Pr2 Pr 0.75000 0.15305 0.30610 1.00000
  Er1 Er 0.50000 0.24890 1.00000 1.00000
  Er2 Er 0.00000 0.75110 0.00000 1.00000
  Er3 Er 0.50000 0.75110 0.00000 1.00000
  Er4 Er 0.00000 0.24890 1.00000 1.00000
  Tm1 Tm 0.75000 0.74580 0.49161 1.00000
  Tm2 Tm 0.25000 0.25420 0.50839 1.00000
Get direct link