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Ca2PmPr6

Alexandria ALEX

Alex-ID: agm005667990 · Space group: Immm (#71)

Basic Information

Formula
Ca2PmPr6
Alex-ID
agm005667990
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
337.34
ų
Cell a
3.4974
Å
Cell b
10.9178
Å
Cell c
10.5274
Å
α angle
121.23
°
β angle
99.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PmPr6
Ca
2.00 · 22.2%
Pm
1.00 · 11.1%
Pr
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
0.1719
eV/atom
Corrected total energy
-35.9113
eV
Raw total energy
-35.9113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_657_spg71

Decomposition

Pm2Pr Ca Pr

Computed at

2023-07-06 13:12:53.336035

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: agm005667990).

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 agm005667990
data_agm005667990
_cell_length_a     3.49741
_cell_length_b     10.91778
_cell_length_c     10.52743
_cell_angle_alpha  121.23436
_cell_angle_beta   99.43066
_cell_angle_gamma  89.99999
_cell_volume       337.34332
_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 0.34427 0.33930 0.67860 1.00000
  Ca2 Ca 0.65573 0.66070 0.32140 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.83550 0.01506 0.66776 1.00000
  Pr2 Pr 0.16450 0.34730 0.33224 1.00000
  Pr3 Pr 0.16450 0.98494 0.33224 1.00000
  Pr4 Pr 0.50000 0.29683 0.00000 1.00000
  Pr5 Pr 0.83550 0.65270 0.66776 1.00000
  Pr6 Pr 0.50000 0.70317 1.00000 1.00000
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