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CaTh2ReN5

Alexandria ALEX

Alex-ID: agm005147121 · Space group: I4/mcm (#140)

Basic Information

Formula
CaTh2ReN5
Alex-ID
agm005147121
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
274.30
ų
Cell a
6.8744
Å
Cell b
6.8744
Å
Cell c
7.5710
Å
α angle
117.00
°
β angle
117.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTh2ReN5
Ca
2.00 · 11.1%
Th
4.00 · 22.2%
Re
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-1.2562
eV/atom
Corrected total energy
-160.7256
eV
Raw total energy
-160.7256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
6.1690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

CaReN2 CaThN2 Th3ReN6

Computed at

2023-01-16 16:02:28.925426

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: agm005147121).

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 agm005147121
data_agm005147121
_cell_length_a     6.87439
_cell_length_b     6.87439
_cell_length_c     7.57095
_cell_angle_alpha  117.00049
_cell_angle_beta   117.00049
_cell_angle_gamma  90.00000
_cell_volume       274.29853
_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 0.25000 0.25000 0.50000 1.00000
  Ca2 Ca 0.75000 0.75000 0.50000 1.00000
  Th1 Th 0.18038 0.31962 0.00000 1.00000
  Th2 Th 0.68038 0.18038 0.00000 1.00000
  Th3 Th 0.31962 0.81962 1.00000 1.00000
  Th4 Th 0.81962 0.68038 0.00000 1.00000
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  N1 N 0.99776 0.49776 0.28296 1.00000
  N2 N 0.71480 0.21480 0.71704 1.00000
  N3 N 0.00224 0.50224 0.71704 1.00000
  N4 N 0.21480 0.00224 0.71704 1.00000
  N5 N 0.50224 0.71480 0.71704 1.00000
  N6 N 0.78520 0.99776 0.28296 1.00000
  N7 N 0.49776 0.28520 0.28296 1.00000
  N8 N 0.28520 0.78520 0.28296 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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