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Ca7Pm3Er2

Alexandria ALEX

Alex-ID: agm011784028 · Space group: C2/m (#12)

Basic Information

Formula
Ca7Pm3Er2
Alex-ID
agm011784028
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.26
ų
Cell a
18.9843
Å
Cell b
18.9843
Å
Cell c
6.4697
Å
α angle
79.77
°
β angle
79.77
°
γ angle
11.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7Pm3Er2
Ca
7.00 · 58.3%
Pm
3.00 · 25.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
0.1180
eV/atom
Corrected total energy
-35.9758
eV
Raw total energy
-35.9758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.0422
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

A2B3C7_132_spg10

Decomposition

PmEr2 Ca Pm

Computed at

2024-06-24 11:41:59.191265

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: agm011784028).

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 agm011784028
data_agm011784028
_cell_length_a     18.98428
_cell_length_b     18.98428
_cell_length_c     6.46969
_cell_angle_alpha  79.76930
_cell_angle_beta   79.76930
_cell_angle_gamma  11.16517
_cell_volume       444.25654
_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
  Ca1 Ca 0.24955 0.24955 0.74750 1.00000
  Ca2 Ca 0.75045 0.75045 0.25250 1.00000
  Ca3 Ca 0.41404 0.41404 0.91880 1.00000
  Ca4 Ca 0.00000 0.00000 0.00000 1.00000
  Ca5 Ca 0.58596 0.58596 0.08120 1.00000
  Ca6 Ca 0.08484 0.08484 0.58074 1.00000
  Ca7 Ca 0.91516 0.91516 0.41926 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.83163 0.83163 0.83466 1.00000
  Pm3 Pm 0.16837 0.16837 0.16534 1.00000
  Er1 Er 0.33274 0.33274 0.33479 1.00000
  Er2 Er 0.66726 0.66726 0.66521 1.00000
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