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Ce3PmAu7

Alexandria ALEX

Alex-ID: agm006001968 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ce3PmAu7
Alex-ID
agm006001968
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
551.74
ų
Cell a
3.8082
Å
Cell b
11.4845
Å
Cell c
12.7924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PmAu7
Ce
6.00 · 27.3%
Pm
2.00 · 9.1%
Au
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-0.6183
eV/atom
Corrected total energy
-104.5902
eV
Raw total energy
-104.5902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
44.2269
Total magnetisation
5.8251
μB

Additional Information

Prototype ID

AB3C7_168_spg63

Decomposition

PmAu2 Ce7Au10 CeAu2

Computed at

2023-08-11 19:01:34.530654

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: agm006001968).

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 agm006001968
data_agm006001968
_cell_length_a     3.80820
_cell_length_b     11.48452
_cell_length_c     12.79240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.54353
_cell_volume       551.73617
_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
  Ce1 Ce 0.14331 0.28663 0.43648 1.00000
  Ce2 Ce 0.85669 0.71337 0.56352 1.00000
  Ce3 Ce 0.19187 0.38375 0.75000 1.00000
  Ce4 Ce 0.80813 0.61625 0.25000 1.00000
  Ce5 Ce 0.14331 0.28663 0.06352 1.00000
  Ce6 Ce 0.85669 0.71337 0.93648 1.00000
  Pm1 Pm 0.99364 0.98727 0.25000 1.00000
  Pm2 Pm 0.00636 0.01273 0.75000 1.00000
  Au1 Au 0.38152 0.76304 0.75000 1.00000
  Au2 Au 0.61848 0.23696 0.25000 1.00000
  Au3 Au 0.53828 0.07655 0.42241 1.00000
  Au4 Au 0.46172 0.92345 0.57759 1.00000
  Au5 Au 0.46172 0.92345 0.92241 1.00000
  Au6 Au 0.53828 0.07655 0.07759 1.00000
  Au7 Au 0.40174 0.80348 0.36589 1.00000
  Au8 Au 0.59826 0.19652 0.63411 1.00000
  Au9 Au 0.27843 0.55685 0.43095 1.00000
  Au10 Au 0.72157 0.44315 0.56905 1.00000
  Au11 Au 0.72157 0.44315 0.93095 1.00000
  Au12 Au 0.27843 0.55685 0.06905 1.00000
  Au13 Au 0.40174 0.80348 0.13411 1.00000
  Au14 Au 0.59826 0.19652 0.86589 1.00000
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