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AcLa(PmEr2)2

Alexandria ALEX

Alex-ID: agm004871237 · Space group: C2/m (#12)

Basic Information

Formula
AcLa(PmEr2)2
Alex-ID
agm004871237
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
538.30
ų
Cell a
7.2873
Å
Cell b
12.4431
Å
Cell c
12.4482
Å
α angle
145.95
°
β angle
107.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa(PmEr2)2
Ac
2.00 · 12.5%
La
2.00 · 12.5%
Pm
4.00 · 25.0%
Er
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-73.1188
eV
Raw total energy
-73.1188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
18.8184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_446_spg12

Decomposition

LaEr2 LaPm Ac PmEr2

Computed at

2023-01-22 19:45:18.161470

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: agm004871237).

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 agm004871237
data_agm004871237
_cell_length_a     7.28729
_cell_length_b     12.44305
_cell_length_c     12.44818
_cell_angle_alpha  145.95466
_cell_angle_beta   107.05602
_cell_angle_gamma  89.99662
_cell_volume       538.29898
_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 0.99984 0.50004 0.00005 1.00000
  Ac2 Ac 0.00020 0.49991 0.49995 1.00000
  La1 La 0.50020 0.49981 0.49982 1.00000
  La2 La 0.00023 0.99979 0.99984 1.00000
  Pm1 Pm 0.50022 0.99973 0.99987 1.00000
  Pm2 Pm 0.49990 0.00011 0.50005 1.00000
  Pm3 Pm 0.99993 0.00015 0.50001 1.00000
  Pm4 Pm 0.49986 0.50005 1.00000 1.00000
  Er1 Er 0.25438 0.75301 0.00426 1.00000
  Er2 Er 0.74697 0.24559 0.49677 1.00000
  Er3 Er 0.25298 0.75458 0.50339 1.00000
  Er4 Er 0.74544 0.24702 0.99589 1.00000
  Er5 Er 0.74851 0.75150 0.00126 1.00000
  Er6 Er 0.74798 0.75208 0.49870 1.00000
  Er7 Er 0.25193 0.24813 0.50139 1.00000
  Er8 Er 0.25141 0.24851 0.99875 1.00000
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