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Ca2PrGe4

Alexandria ALEX

Alex-ID: agm044429460 · Space group: Immm (#71)

Basic Information

Formula
Ca2PrGe4
Alex-ID
agm044429460
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.31
ų
Cell a
9.8368
Å
Cell b
9.8368
Å
Cell c
9.8368
Å
α angle
156.19
°
β angle
153.83
°
γ angle
35.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PrGe4
Ca
2.00 · 28.6%
Pr
1.00 · 14.3%
Ge
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.6201
eV/atom
Corrected total energy
-31.5982
eV
Raw total energy
-31.5982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2952_spg2

Decomposition

CaGe2 Pr4Ge7 CaGe

Computed at

2025-06-07 15:32:01

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: agm044429460).

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 agm044429460
data_agm044429460
_cell_length_a     9.83678
_cell_length_b     9.83678
_cell_length_c     9.83678
_cell_angle_alpha  156.18780
_cell_angle_beta   153.82580
_cell_angle_gamma  35.67572
_cell_volume       169.30789
_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 0.31723 0.31723 0.00000 1.00000
  Ca2 Ca 0.68277 0.68277 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.15172 0.15172 0.00000 1.00000
  Ge2 Ge 0.84828 0.84828 0.00000 1.00000
  Ge3 Ge 0.06790 0.56790 0.50000 1.00000
  Ge4 Ge 0.93210 0.43210 0.50000 1.00000
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