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Ac(PmEr2)2

Alexandria ALEX

Alex-ID: agm003460367 · Space group: P1 (#1)

Basic Information

Formula
Ac(PmEr2)2
Alex-ID
agm003460367
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
473.81
ų
Cell a
9.6977
Å
Cell b
8.5645
Å
Cell c
9.7035
Å
α angle
136.31
°
β angle
119.59
°
γ angle
76.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PmEr2)2
Ac
2.00 · 14.3%
Pm
4.00 · 28.6%
Er
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
0.0366
eV/atom
Corrected total energy
-63.2099
eV
Raw total energy
-63.2099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
22.7164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1101_spg1

Decomposition

PmEr2 Ac

Computed at

2022-03-01 10:25:06.981404

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: agm003460367).

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 agm003460367
data_agm003460367
_cell_length_a     9.69773
_cell_length_b     8.56453
_cell_length_c     9.70354
_cell_angle_alpha  136.31122
_cell_angle_beta   119.59394
_cell_angle_gamma  76.46354
_cell_volume       473.80888
_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 0.94811 0.58569 0.37333 1.00000
  Ac2 Ac 0.08755 0.09160 0.98339 1.00000
  Pm1 Pm 0.66829 0.58526 0.94698 1.00000
  Pm2 Pm 0.78862 0.10267 0.55144 1.00000
  Pm3 Pm 0.51280 0.09711 0.12621 1.00000
  Pm4 Pm 0.24722 0.57507 0.80531 1.00000
  Er1 Er 0.93304 0.08228 0.26365 1.00000
  Er2 Er 0.52155 0.58675 0.23474 1.00000
  Er3 Er 0.81195 0.59529 0.67205 1.00000
  Er4 Er 0.64086 0.07740 0.81918 1.00000
  Er5 Er 0.36488 0.08487 0.40556 1.00000
  Er6 Er 0.22560 0.08834 0.68708 1.00000
  Er7 Er 0.39255 0.60103 0.53463 1.00000
  Er8 Er 0.10697 0.59664 0.09643 1.00000
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