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Ca2Pm4Y

Alexandria ALEX

Alex-ID: agm005962783 · Space group: Immm (#71)

Basic Information

Formula
Ca2Pm4Y
Alex-ID
agm005962783
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
251.89
ų
Cell a
3.5808
Å
Cell b
5.9086
Å
Cell c
12.3972
Å
α angle
103.80
°
β angle
98.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pm4Y
Y
1.00 · 14.3%
Ca
2.00 · 28.6%
Pm
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1290
eV/atom
Formation energy
0.1265
eV/atom
Corrected total energy
-28.5841
eV
Raw total energy
-28.5841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4817
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_966_spg71

Decomposition

Pm5Y PmY2 Ca

Computed at

2023-09-03 09:51:45

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: agm005962783).

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 agm005962783
data_agm005962783
_cell_length_a     3.58079
_cell_length_b     5.90857
_cell_length_c     12.39717
_cell_angle_alpha  103.79665
_cell_angle_beta   98.30368
_cell_angle_gamma  89.99999
_cell_volume       251.89108
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.27893 0.27883 0.55786 1.00000
  Ca2 Ca 0.72107 0.72117 0.44214 1.00000
  Pm1 Pm 0.08057 0.58081 0.16115 1.00000
  Pm2 Pm 0.91943 0.41919 0.83885 1.00000
  Pm3 Pm 0.37007 0.86985 0.74014 1.00000
  Pm4 Pm 0.62993 0.13015 0.25986 1.00000
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