TbPrCo14C
Alexandria ALEXAlex-ID: agm023085231 · Space group: P4_2/mnm (#136)
Basic Information
Formula
TbPrCo14C
Alex-ID
agm023085231
Elements
4
Sites
68
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
856.33
ų
Cell a
8.5946
Å
Cell b
8.5946
Å
Cell c
11.5929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TbPrCo14C
Tb
4.00 · 5.9%
Pr
4.00 · 5.9%
Co
56.00 · 82.4%
C
4.00 · 5.9%
Energy & Stability
Energy above hull
0.0060
eV/atom
Formation energy
-0.0739
eV/atom
Corrected total energy
-478.5157
eV
Raw total energy
-478.5157
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
67.1250
Total magnetisation
70.2195
μB
Additional Information
Prototype ID
ABCD14_0_spg136
Decomposition
Pr2Co17 Tb2Co17 PrCoC2 Co
Computed at
2024-10-16 05:19:56.813683
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: agm023085231).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm023085231
data_agm023085231
_cell_length_a 8.59459
_cell_length_b 8.59459
_cell_length_c 11.59289
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 856.33250
_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
Tb1 Tb 0.72762 0.27238 0.50000 1.00000
Tb2 Tb 0.27238 0.72762 0.50000 1.00000
Tb3 Tb 0.77238 0.77238 0.00000 1.00000
Tb4 Tb 0.22762 0.22762 0.00000 1.00000
Pr1 Pr 0.14303 0.14303 0.50000 1.00000
Pr2 Pr 0.85697 0.85697 0.50000 1.00000
Pr3 Pr 0.35697 0.64303 0.00000 1.00000
Pr4 Pr 0.64303 0.35697 0.00000 1.00000
Co1 Co 0.00000 0.00000 0.10786 1.00000
Co2 Co 0.50000 0.50000 0.60786 1.00000
Co3 Co 0.00000 0.00000 0.89214 1.00000
Co4 Co 0.50000 0.50000 0.39214 1.00000
Co5 Co 0.64035 0.03656 0.32077 1.00000
Co6 Co 0.35965 0.96344 0.32077 1.00000
Co7 Co 0.85965 0.53656 0.82077 1.00000
Co8 Co 0.14035 0.46344 0.82077 1.00000
Co9 Co 0.35965 0.96344 0.67923 1.00000
Co10 Co 0.64035 0.03656 0.67923 1.00000
Co11 Co 0.14035 0.46344 0.17923 1.00000
Co12 Co 0.85965 0.53656 0.17923 1.00000
Co13 Co 0.03656 0.64035 0.32077 1.00000
Co14 Co 0.96344 0.35965 0.32077 1.00000
Co15 Co 0.53656 0.85965 0.82077 1.00000
Co16 Co 0.46344 0.14035 0.82077 1.00000
Co17 Co 0.96344 0.35965 0.67923 1.00000
Co18 Co 0.03656 0.64035 0.67923 1.00000
Co19 Co 0.46344 0.14035 0.17923 1.00000
Co20 Co 0.53656 0.85965 0.17923 1.00000
Co21 Co 0.43320 0.22606 0.37939 1.00000
Co22 Co 0.56680 0.77394 0.37939 1.00000
Co23 Co 0.06680 0.72606 0.87939 1.00000
Co24 Co 0.93320 0.27394 0.87939 1.00000
Co25 Co 0.56680 0.77394 0.62061 1.00000
Co26 Co 0.43320 0.22606 0.62061 1.00000
Co27 Co 0.93320 0.27394 0.12061 1.00000
Co28 Co 0.06680 0.72606 0.12061 1.00000
Co29 Co 0.22606 0.43320 0.37939 1.00000
Co30 Co 0.77394 0.56680 0.37939 1.00000
Co31 Co 0.72606 0.06680 0.87939 1.00000
Co32 Co 0.27394 0.93320 0.87939 1.00000
Co33 Co 0.77394 0.56680 0.62061 1.00000
Co34 Co 0.22606 0.43320 0.62061 1.00000
Co35 Co 0.27394 0.93320 0.12061 1.00000
Co36 Co 0.72606 0.06680 0.12061 1.00000
Co37 Co 0.68288 0.31712 0.25650 1.00000
Co38 Co 0.31712 0.68288 0.25650 1.00000
Co39 Co 0.81712 0.81712 0.75650 1.00000
Co40 Co 0.18288 0.18288 0.75650 1.00000
Co41 Co 0.31712 0.68288 0.74350 1.00000
Co42 Co 0.68288 0.31712 0.74350 1.00000
Co43 Co 0.18288 0.18288 0.24350 1.00000
Co44 Co 0.81712 0.81712 0.24350 1.00000
Co45 Co 0.90141 0.09859 0.29265 1.00000
Co46 Co 0.09859 0.90141 0.29265 1.00000
Co47 Co 0.59859 0.59859 0.79265 1.00000
Co48 Co 0.40141 0.40141 0.79265 1.00000
Co49 Co 0.09859 0.90141 0.70735 1.00000
Co50 Co 0.90141 0.09859 0.70735 1.00000
Co51 Co 0.40141 0.40141 0.20735 1.00000
Co52 Co 0.59859 0.59859 0.20735 1.00000
Co53 Co 0.50000 0.00000 0.50000 1.00000
Co54 Co 0.00000 0.50000 0.00000 1.00000
Co55 Co 0.00000 0.50000 0.50000 1.00000
Co56 Co 0.50000 0.00000 0.00000 1.00000
C1 C 0.37621 0.37621 0.50000 1.00000
C2 C 0.62379 0.62379 0.50000 1.00000
C3 C 0.12379 0.87621 0.00000 1.00000
C4 C 0.87621 0.12379 0.00000 1.00000
