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Ca7Pr2C3

Alexandria ALEX

Alex-ID: agm101199355 · Space group: P1 (#1)

Basic Information

Formula
Ca7Pr2C3
Alex-ID
agm101199355
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
376.29
ų
Cell a
6.6013
Å
Cell b
6.6977
Å
Cell c
10.2776
Å
α angle
70.06
°
β angle
75.16
°
γ angle
62.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7Pr2C3
Ca
7.00 · 58.3%
Pr
2.00 · 16.7%
C
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1362
eV/atom
Formation energy
0.0778
eV/atom
Corrected total energy
-50.3203
eV
Raw total energy
-50.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0682
eV
DOS at Fermi level
12.3991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1128_spg1

Decomposition

Pr2C3 Ca

Computed at

2025-05-15 19:19:02

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: agm101199355).

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 agm101199355
data_agm101199355
_cell_length_a     6.60135
_cell_length_b     6.69768
_cell_length_c     10.27759
_cell_angle_alpha  70.06197
_cell_angle_beta   75.16288
_cell_angle_gamma  62.51297
_cell_volume       376.28977
_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 0.37723 0.29817 0.64790 1.00000
  Ca2 Ca 0.21084 0.69171 0.30837 1.00000
  Ca3 Ca 0.89007 0.38396 0.29313 1.00000
  Ca4 Ca 0.54382 0.04575 0.30455 1.00000
  Ca5 Ca 0.93987 0.17603 0.96808 1.00000
  Ca6 Ca 0.69896 0.61560 0.65193 1.00000
  Ca7 Ca 0.00507 0.00929 0.64751 1.00000
  Pr1 Pr 0.61870 0.87478 0.95902 1.00000
  Pr2 Pr 0.32563 0.49014 0.94899 1.00000
  C1 C 0.64165 0.23482 0.82072 1.00000
  C2 C 0.03421 0.40023 0.51131 1.00000
  C3 C 0.21395 0.27952 0.43850 1.00000
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