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CePm2Y7

Alexandria ALEX

Alex-ID: agm005861663 · Space group: Cmmm (#65)

Basic Information

Formula
CePm2Y7
Alex-ID
agm005861663
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
393.56
ų
Cell a
5.1493
Å
Cell b
9.8240
Å
Cell c
9.8241
Å
α angle
52.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2Y7
Ce
1.00 · 10.0%
Pm
2.00 · 20.0%
Y
7.00 · 70.0%

Energy & Stability

Energy above hull
0.7276
eV/atom
Formation energy
0.7200
eV/atom
Corrected total energy
-53.4768
eV
Raw total energy
-53.4768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
18.9740
Total magnetisation
1.3168
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

Pm2Y7 Ce

Computed at

2023-07-26 19:33:45.554715

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: agm005861663).

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 agm005861663
data_agm005861663
_cell_length_a     5.14927
_cell_length_b     9.82400
_cell_length_c     9.82410
_cell_angle_alpha  52.36496
_cell_angle_beta   90.00140
_cell_angle_gamma  90.00101
_cell_volume       393.55592
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50002 0.29832 0.29833 1.00000
  Pm2 Pm 0.49998 0.70168 0.70167 1.00000
  Y1 Y 0.00001 0.19696 0.19694 1.00000
  Y2 Y 0.99999 0.80304 0.80306 1.00000
  Y3 Y 0.50001 0.92607 0.28634 1.00000
  Y4 Y 0.49999 0.07393 0.71366 1.00000
  Y5 Y 0.50000 0.71366 0.07394 1.00000
  Y6 Y 0.50000 0.28634 0.92606 1.00000
  Y7 Y 0.50000 0.50000 0.50000 1.00000
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