Ca9Pr3Ta7Ni5O36
Alexandria ALEXAlex-ID: agm010664706 · Space group: P1 (#1)
Basic Information
Formula
Ca9Pr3Ta7Ni5O36
Alex-ID
agm010664706
Elements
5
Sites
60
Space group
P1 (#1)
Crystal system
triclinic
Volume
740.11
ų
Cell a
5.5084
Å
Cell b
7.8774
Å
Cell c
17.0567
Å
α angle
90.15
°
β angle
90.07
°
γ angle
90.36
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca9Pr3Ta7Ni5O36
Ca
9.00 · 15.0%
Pr
3.00 · 5.0%
Ta
7.00 · 11.7%
Ni
5.00 · 8.3%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.1100
eV/atom
Corrected total energy
-509.3521
eV
Raw total energy
-473.2496
eV
Electronic Structure
Indirect band gap
3.0700
eV
Direct band gap
3.1895
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9869
μB
Additional Information
Prototype ID
A3B5C7D9E36_0_spg25
Decomposition
Ca9Pr3Ta7Ni5O36
Computed at
2024-08-25 00:00:47.452220
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: agm010664706).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010664706
data_agm010664706
_cell_length_a 5.50840
_cell_length_b 7.87741
_cell_length_c 17.05672
_cell_angle_alpha 90.14601
_cell_angle_beta 90.07169
_cell_angle_gamma 90.35672
_cell_volume 740.10602
_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 0.01330 0.73343 0.97998 1.00000
Ca2 Ca 0.51323 0.25313 0.18568 1.00000
Ca3 Ca 0.49010 0.73322 0.15492 1.00000
Ca4 Ca 0.98794 0.25479 0.35066 1.00000
Ca5 Ca 0.48494 0.75027 0.48085 1.00000
Ca6 Ca 0.50882 0.26525 0.84527 1.00000
Ca7 Ca 0.98733 0.25706 0.68584 1.00000
Ca8 Ca 0.48985 0.74735 0.81578 1.00000
Ca9 Ca 0.98868 0.26744 0.01840 1.00000
Pr1 Pr 0.00990 0.74327 0.31509 1.00000
Pr2 Pr 0.51320 0.24817 0.51827 1.00000
Pr3 Pr 0.01363 0.74704 0.64790 1.00000
Ta1 Ta 0.50016 0.99975 0.99986 1.00000
Ta2 Ta 0.50070 0.50013 0.00017 1.00000
Ta3 Ta 0.00526 0.00472 0.16865 1.00000
Ta4 Ta 0.49854 0.49308 0.33328 1.00000
Ta5 Ta 0.99926 0.99874 0.49796 1.00000
Ta6 Ta 0.50128 0.49877 0.66934 1.00000
Ta7 Ta 0.99332 0.00089 0.83046 1.00000
Ni1 Ni 0.99925 0.49859 0.16457 1.00000
Ni2 Ni 0.49970 0.00054 0.33234 1.00000
Ni3 Ni 0.50114 0.00129 0.66789 1.00000
Ni4 Ni 0.00061 0.49981 0.49939 1.00000
Ni5 Ni 0.00091 0.49992 0.83524 1.00000
O1 O 0.69059 0.45055 0.09607 1.00000
O2 O 0.41099 0.24681 0.98954 1.00000
O3 O 0.20948 0.54402 0.06430 1.00000
O4 O 0.29136 0.94818 0.22973 1.00000
O5 O 0.20711 0.95154 0.06495 1.00000
O6 O 0.09818 0.24189 0.15238 1.00000
O7 O 0.90577 0.76004 0.17261 1.00000
O8 O 0.81065 0.05187 0.26069 1.00000
O9 O 0.70125 0.05169 0.09550 1.00000
O10 O 0.69536 0.44844 0.42951 1.00000
O11 O 0.79184 0.45709 0.26731 1.00000
O12 O 0.40448 0.25341 0.32244 1.00000
O13 O 0.58933 0.74336 0.34162 1.00000
O14 O 0.20801 0.54475 0.39979 1.00000
O15 O 0.29522 0.55040 0.23870 1.00000
O16 O 0.29048 0.95215 0.56558 1.00000
O17 O 0.19387 0.94775 0.40257 1.00000
O18 O 0.09316 0.24376 0.48887 1.00000
O19 O 0.90223 0.75558 0.50919 1.00000
O20 O 0.80708 0.05338 0.59629 1.00000
O21 O 0.70687 0.04648 0.43324 1.00000
O22 O 0.70050 0.45250 0.76298 1.00000
O23 O 0.79153 0.45385 0.60136 1.00000
O24 O 0.59250 0.74583 0.67835 1.00000
O25 O 0.40401 0.25581 0.65781 1.00000
O26 O 0.20817 0.54600 0.73397 1.00000
O27 O 0.30491 0.55250 0.57169 1.00000
O28 O 0.19512 0.94727 0.73979 1.00000
O29 O 0.30192 0.94981 0.90474 1.00000
O30 O 0.09414 0.24069 0.82810 1.00000
O31 O 0.90651 0.75932 0.84606 1.00000
O32 O 0.70672 0.04890 0.77030 1.00000
O33 O 0.79557 0.04798 0.93508 1.00000
O34 O 0.79196 0.45739 0.93594 1.00000
O35 O 0.59193 0.75345 0.01065 1.00000
O36 O 0.31016 0.54889 0.90452 1.00000
