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La6Pm3Cd

Alexandria ALEX

Alex-ID: agm003579880 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
La6Pm3Cd
Alex-ID
agm003579880
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
715.71
ų
Cell a
5.5156
Å
Cell b
10.6367
Å
Cell c
12.1994
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pm3Cd
La
12.00 · 60.0%
Pm
6.00 · 30.0%
Cd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
0.0442
eV/atom
Corrected total energy
-88.5956
eV
Raw total energy
-88.5956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
26.2535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_295_spg58

Decomposition

La7Pm LaPm LaCd

Computed at

2022-03-28 13:07:19.292413

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: agm003579880).

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 agm003579880
data_agm003579880
_cell_length_a     5.51557
_cell_length_b     10.63667
_cell_length_c     12.19943
_cell_angle_alpha  89.99967
_cell_angle_beta   89.99978
_cell_angle_gamma  89.99999
_cell_volume       715.70836
_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
  La1 La 0.50011 0.16991 0.91869 1.00000
  La2 La 0.50012 0.21137 0.61177 1.00000
  La3 La 0.50014 0.43089 0.24923 1.00000
  La4 La 0.49986 0.56911 0.75077 1.00000
  La5 La 0.49988 0.78863 0.38823 1.00000
  La6 La 0.49989 0.83009 0.08131 1.00000
  La7 La 0.00011 0.33009 0.41869 1.00000
  La8 La 0.00012 0.28863 0.11178 1.00000
  La9 La 0.00014 0.06911 0.74922 1.00000
  La10 La 0.99986 0.93089 0.25078 1.00000
  La11 La 0.99988 0.71137 0.88822 1.00000
  La12 La 0.99989 0.66991 0.58131 1.00000
  Pm1 Pm 0.50002 0.88031 0.71864 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.49998 0.11969 0.28136 1.00000
  Pm4 Pm 0.00002 0.61969 0.21865 1.00000
  Pm5 Pm 0.00000 0.00000 0.50000 1.00000
  Pm6 Pm 0.99998 0.38031 0.78135 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
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