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Pm3ErCd

Alexandria ALEX

Alex-ID: agm005772990 · Space group: C2/m (#12)

Basic Information

Formula
Pm3ErCd
Alex-ID
agm005772990
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.86
ų
Cell a
3.5703
Å
Cell b
8.4077
Å
Cell c
11.2404
Å
α angle
107.19
°
β angle
99.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ErCd
Pm
6.00 · 60.0%
Er
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
-0.0170
eV/atom
Corrected total energy
-39.6466
eV
Raw total energy
-39.6466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
13.9587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6477_spg12

Decomposition

PmEr2 Pm2Cd Pm

Computed at

2023-07-03 05:29:25.776724

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: agm005772990).

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 agm005772990
data_agm005772990
_cell_length_a     3.57034
_cell_length_b     8.40771
_cell_length_c     11.24041
_cell_angle_alpha  107.19039
_cell_angle_beta   99.13825
_cell_angle_gamma  90.00000
_cell_volume       317.86046
_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
  Pm1 Pm 0.01472 0.23517 0.02943 1.00000
  Pm2 Pm 0.98528 0.76483 0.97057 1.00000
  Pm3 Pm 0.37881 0.95654 0.75762 1.00000
  Pm4 Pm 0.62119 0.04346 0.24238 1.00000
  Pm5 Pm 0.17549 0.44613 0.35098 1.00000
  Pm6 Pm 0.82451 0.55387 0.64902 1.00000
  Er1 Er 0.73294 0.81983 0.46587 1.00000
  Er2 Er 0.26706 0.18017 0.53413 1.00000
  Cd1 Cd 0.57849 0.60246 0.15698 1.00000
  Cd2 Cd 0.42151 0.39754 0.84302 1.00000
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