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AcPm2Er5Tm

Alexandria ALEX

Alex-ID: agm005177650 · Space group: I4/mcm (#140)

Basic Information

Formula
AcPm2Er5Tm
Alex-ID
agm005177650
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
598.64
ų
Cell a
8.8312
Å
Cell b
8.8312
Å
Cell c
9.8951
Å
α angle
116.50
°
β angle
116.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm2Er5Tm
Ac
2.00 · 11.1%
Pm
4.00 · 22.2%
Er
10.00 · 55.6%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2735
eV/atom
Formation energy
0.2670
eV/atom
Corrected total energy
-76.9845
eV
Raw total energy
-76.9845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PmEr2 Er2Tm Ac ErTm2

Computed at

2023-01-17 19:18:37.616740

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: agm005177650).

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 agm005177650
data_agm005177650
_cell_length_a     8.83118
_cell_length_b     8.83118
_cell_length_c     9.89512
_cell_angle_alpha  116.50262
_cell_angle_beta   116.50262
_cell_angle_gamma  90.00000
_cell_volume       598.63691
_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 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.11587 0.38413 0.00000 1.00000
  Pm2 Pm 0.61587 0.11587 1.00000 1.00000
  Pm3 Pm 0.38413 0.88413 0.00000 1.00000
  Pm4 Pm 0.88413 0.61587 0.00000 1.00000
  Er1 Er 0.92591 0.42591 0.26443 1.00000
  Er2 Er 0.66148 0.16148 0.73557 1.00000
  Er3 Er 0.07409 0.57409 0.73557 1.00000
  Er4 Er 0.16148 0.07409 0.73557 1.00000
  Er5 Er 0.57409 0.66148 0.73557 1.00000
  Er6 Er 0.83852 0.92591 0.26443 1.00000
  Er7 Er 0.42591 0.33852 0.26443 1.00000
  Er8 Er 0.33852 0.83852 0.26443 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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