Tb29Y3O48
Alexandria ALEXAlex-ID: agm008179784 · Space group: P1 (#1)
Basic Information
Formula
Tb29Y3O48
Alex-ID
agm008179784
Elements
3
Sites
80
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,238.46
ų
Cell a
9.2984
Å
Cell b
9.3016
Å
Cell c
15.1873
Å
α angle
90.03
°
β angle
90.01
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tb29Y3O48
Tb
29.00 · 36.3%
Y
3.00 · 3.8%
O
48.00 · 60.0%
Energy & Stability
Energy above hull
0.0003
eV/atom
Formation energy
-3.9855
eV/atom
Corrected total energy
-710.5582
eV
Raw total energy
-676.8483
eV
Electronic Structure
Indirect band gap
3.9264
eV
Direct band gap
3.9429
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B29C48_0_spg1
Decomposition
Tb11Y5O24 Tb2O3
Computed at
2024-12-11 16:14:30
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: agm008179784).
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 agm008179784
data_agm008179784
_cell_length_a 9.29845
_cell_length_b 9.30164
_cell_length_c 15.18733
_cell_angle_alpha 90.02648
_cell_angle_beta 90.00807
_cell_angle_gamma 109.46876
_cell_volume 1238.45945
_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 0.84275 0.09279 0.62515 1.00000
Tb2 Tb 0.65755 0.40728 0.87508 1.00000
Tb3 Tb 0.98394 0.51613 0.73393 1.00000
Tb4 Tb 0.23343 0.26625 0.98381 1.00000
Tb5 Tb 0.75007 0.75015 0.75015 1.00000
Tb6 Tb 0.24984 0.25002 0.75004 1.00000
Tb7 Tb 0.50016 0.00003 0.99994 1.00000
Tb8 Tb 0.00016 0.50003 0.49994 1.00000
Tb9 Tb 0.39102 0.60885 0.85889 1.00000
Tb10 Tb 0.89113 0.10886 0.35888 1.00000
Tb11 Tb 0.64121 0.35885 0.60884 1.00000
Tb12 Tb 0.51630 0.98396 0.76626 1.00000
Tb13 Tb 0.26618 0.23390 0.51611 1.00000
Tb14 Tb 0.34278 0.59271 0.62491 1.00000
Tb15 Tb 0.15713 0.90730 0.87503 1.00000
Tb16 Tb 0.65712 0.40740 0.37502 1.00000
Tb17 Tb 0.84277 0.09281 0.12490 1.00000
Tb18 Tb 0.48383 0.01603 0.23384 1.00000
Tb19 Tb 0.73365 0.76615 0.48383 1.00000
Tb20 Tb 0.10886 0.89115 0.64113 1.00000
Tb21 Tb 0.74975 0.75004 0.25000 1.00000
Tb22 Tb 0.25008 0.25008 0.25009 1.00000
Tb23 Tb 0.49997 0.99985 0.49993 1.00000
Tb24 Tb 0.60897 0.39115 0.14112 1.00000
Tb25 Tb 0.01619 0.48386 0.26617 1.00000
Tb26 Tb 0.76640 0.73380 0.01613 1.00000
Tb27 Tb 0.15732 0.90713 0.37496 1.00000
Tb28 Tb 0.34253 0.59265 0.12502 1.00000
Tb29 Tb 0.14115 0.85857 0.10875 1.00000
Y1 Y 0.85883 0.14145 0.89128 1.00000
Y2 Y 0.99996 0.49985 0.99993 1.00000
Y3 Y 0.35877 0.64118 0.39119 1.00000
O1 O 0.90749 0.39549 0.86491 1.00000
O2 O 0.60889 0.15065 0.88023 1.00000
O3 O 0.40045 0.35825 0.87006 1.00000
O4 O 0.99939 0.75947 0.77104 1.00000
O5 O 0.89175 0.34954 0.61991 1.00000
O6 O 0.64529 0.65678 0.88527 1.00000
O7 O 0.73447 0.96362 0.99395 1.00000
O8 O 0.59303 0.10460 0.63526 1.00000
O9 O 0.28629 0.01602 0.74432 1.00000
O10 O 0.09293 0.12428 0.86423 1.00000
O11 O 0.25454 0.52687 0.98466 1.00000
O12 O 0.75521 0.02689 0.48478 1.00000
O13 O 0.72318 0.49484 0.73481 1.00000
O14 O 0.37426 0.84383 0.88582 1.00000
O15 O 0.87420 0.34376 0.38580 1.00000
O16 O 0.40627 0.37570 0.63590 1.00000
O17 O 0.77724 0.00561 0.76568 1.00000
O18 O 0.85449 0.84309 0.61488 1.00000
O19 O 0.76591 0.53644 0.50578 1.00000
O20 O 0.21380 0.48414 0.75575 1.00000
O21 O 0.00968 0.74866 0.97882 1.00000
O22 O 0.50950 0.24925 0.47889 1.00000
O23 O 0.50076 0.74066 0.72890 1.00000
O24 O 0.09954 0.14165 0.63002 1.00000
O25 O 0.90041 0.85815 0.36995 1.00000
O26 O 0.49940 0.25943 0.27103 1.00000
O27 O 0.49012 0.75056 0.52089 1.00000
O28 O 0.98994 0.25114 0.02095 1.00000
O29 O 0.14534 0.15685 0.38518 1.00000
O30 O 0.23432 0.46359 0.49394 1.00000
O31 O 0.78626 0.51604 0.24431 1.00000
O32 O 0.12578 0.65626 0.61415 1.00000
O33 O 0.59299 0.62430 0.36415 1.00000
O34 O 0.22308 0.99481 0.23469 1.00000
O35 O 0.62572 0.15619 0.11414 1.00000
O36 O 0.90633 0.87572 0.13583 1.00000
O37 O 0.24484 0.97306 0.51524 1.00000
O38 O 0.27714 0.50559 0.26556 1.00000
O39 O 0.74550 0.47307 0.01536 1.00000
O40 O 0.35453 0.34316 0.11479 1.00000
O41 O 0.26576 0.03640 0.00577 1.00000
O42 O 0.40712 0.89499 0.36463 1.00000
O43 O 0.71377 0.98416 0.25575 1.00000
O44 O 0.10877 0.65052 0.38017 1.00000
O45 O 0.00076 0.24062 0.22889 1.00000
O46 O 0.59949 0.64156 0.12991 1.00000
O47 O 0.39163 0.84940 0.11985 1.00000
O48 O 0.09266 0.60410 0.13499 1.00000
