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AcPmHo2Er

Alexandria ALEX

Alex-ID: agm005000463 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcPmHo2Er
Alex-ID
agm005000463
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
365.72
ų
Cell a
6.4482
Å
Cell b
6.4507
Å
Cell c
9.3652
Å
α angle
110.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmHo2Er
Ac
2.00 · 20.0%
Pm
2.00 · 20.0%
Ho
4.00 · 40.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3971
eV/atom
Formation energy
0.3922
eV/atom
Corrected total energy
-41.2356
eV
Raw total energy
-41.2356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
17.4739
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

Pm3Ho5 Pm2Ho5Er2 PmEr2 Ac

Computed at

2022-07-05 00:37:20.249705

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: agm005000463).

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 agm005000463
data_agm005000463
_cell_length_a     6.44825
_cell_length_b     6.45072
_cell_length_c     9.36522
_cell_angle_alpha  110.14504
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.72321
_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 0.65911 0.31822 1.00000
  Ac2 Ac 0.75000 0.34089 0.68178 1.00000
  Pm1 Pm 0.25000 0.84749 0.69498 1.00000
  Pm2 Pm 0.75000 0.15251 0.30502 1.00000
  Ho1 Ho 0.50000 0.24843 0.00000 1.00000
  Ho2 Ho 0.00000 0.75157 1.00000 1.00000
  Ho3 Ho 0.50000 0.75157 1.00000 1.00000
  Ho4 Ho 0.00000 0.24843 0.00000 1.00000
  Er1 Er 0.75000 0.74889 0.49778 1.00000
  Er2 Er 0.25000 0.25111 0.50222 1.00000
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