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AcPrErTm2

Alexandria ALEX

Alex-ID: agm005000403 · Space group: Cmcm (#63)

Basic Information

Formula
AcPrErTm2
Alex-ID
agm005000403
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
366.59
ų
Cell a
6.4440
Å
Cell b
6.4401
Å
Cell c
9.4020
Å
α angle
110.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrErTm2
Ac
2.00 · 20.0%
Pr
2.00 · 20.0%
Er
2.00 · 20.0%
Tm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3958
eV/atom
Formation energy
0.3895
eV/atom
Corrected total energy
-40.9011
eV
Raw total energy
-40.9011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
16.4701
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

Ac Pr ErTm2

Computed at

2022-07-05 01:22:24.846438

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: agm005000403).

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 agm005000403
data_agm005000403
_cell_length_a     6.44403
_cell_length_b     6.44009
_cell_length_c     9.40204
_cell_angle_alpha  110.02828
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.58920
_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 0.65823 0.31645 1.00000
  Ac2 Ac 0.75000 0.34177 0.68355 1.00000
  Pr1 Pr 0.25000 0.84742 0.69483 1.00000
  Pr2 Pr 0.75000 0.15258 0.30517 1.00000
  Er1 Er 0.75000 0.74715 0.49430 1.00000
  Er2 Er 0.25000 0.25285 0.50570 1.00000
  Tm1 Tm 0.50000 0.24871 1.00000 1.00000
  Tm2 Tm 0.00000 0.75129 0.00000 1.00000
  Tm3 Tm 0.50000 0.75129 0.00000 1.00000
  Tm4 Tm 0.00000 0.24871 1.00000 1.00000
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