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Ac3PmGe4

Alexandria ALEX

Alex-ID: agm003550002 · Space group: Immm (#71)

Basic Information

Formula
Ac3PmGe4
Alex-ID
agm003550002
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
257.28
ų
Cell a
4.5290
Å
Cell b
6.6136
Å
Cell c
9.4779
Å
α angle
110.41
°
β angle
103.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PmGe4
Ac
3.00 · 37.5%
Pm
1.00 · 12.5%
Ge
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
-0.6243
eV/atom
Corrected total energy
-40.5401
eV
Raw total energy
-40.5401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.7417
Total magnetisation
0.0386
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

PmGe AcGe

Computed at

2022-03-22 13:25:53.905220

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: agm003550002).

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 agm003550002
data_agm003550002
_cell_length_a     4.52901
_cell_length_b     6.61358
_cell_length_c     9.47788
_cell_angle_alpha  110.40922
_cell_angle_beta   103.82311
_cell_angle_gamma  90.00000
_cell_volume       257.27848
_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 0.00000 0.50000 0.00000 1.00000
  Ac2 Ac 0.19556 0.19538 0.39113 1.00000
  Ac3 Ac 0.80444 0.80462 0.60887 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.37292 0.56303 0.74585 1.00000
  Ge2 Ge 0.62708 0.43697 0.25415 1.00000
  Ge3 Ge 0.62696 0.81670 0.25393 1.00000
  Ge4 Ge 0.37304 0.18330 0.74607 1.00000
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