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Pr4ThTi15(BO3)20

Alexandria ALEX

Alex-ID: agm010990977 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Pr4ThTi15(BO3)20
Alex-ID
agm010990977
Elements
5
Sites
100
Space group
C2 (#5)
Crystal system
monoclinic
Volume
1,063.87
ų
Cell a
7.6299
Å
Cell b
7.6299
Å
Cell c
18.6152
Å
α angle
86.34
°
β angle
86.34
°
γ angle
80.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ThTi15(BO3)20
Pr
4.00 · 4.0%
Th
1.00 · 1.0%
Ti
15.00 · 15.0%
B
20.00 · 20.0%
O
60.00 · 60.0%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-3.1158
eV/atom
Corrected total energy
-887.6078
eV
Raw total energy
-845.4704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
33.9440
Total magnetisation
16.0003
μB

Additional Information

Prototype ID

AB4C15D20E60_0_spg5

Decomposition

Pr(BO2)3 ThTi2O6 PrB5O9 TiO2 TiB2

Computed at

2024-06-29 04:28:05.084656

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: agm010990977).

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 agm010990977
data_agm010990977
_cell_length_a     7.62995
_cell_length_b     7.62995
_cell_length_c     18.61524
_cell_angle_alpha  86.34285
_cell_angle_beta   86.34285
_cell_angle_gamma  80.10433
_cell_volume       1063.87131
_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
  Pr1 Pr 0.39939 0.39930 0.70050 1.00000
  Pr2 Pr 0.79896 0.80053 0.90053 1.00000
  Pr3 Pr 0.19947 0.20104 0.09947 1.00000
  Pr4 Pr 0.60070 0.60061 0.29950 1.00000
  Th1 Th 0.00009 0.99991 0.50000 1.00000
  Ti1 Ti 0.71232 0.15005 0.07466 1.00000
  Ti2 Ti 0.11288 0.54970 0.27404 1.00000
  Ti3 Ti 0.51348 0.94763 0.47379 1.00000
  Ti4 Ti 0.91281 0.35173 0.67524 1.00000
  Ti5 Ti 0.31201 0.74996 0.87489 1.00000
  Ti6 Ti 0.25004 0.68799 0.12511 1.00000
  Ti7 Ti 0.64827 0.08719 0.32476 1.00000
  Ti8 Ti 0.05237 0.48652 0.52621 1.00000
  Ti9 Ti 0.45030 0.88712 0.72596 1.00000
  Ti10 Ti 0.84995 0.28768 0.92534 1.00000
  Ti11 Ti 0.23557 0.36339 0.90025 1.00000
  Ti12 Ti 0.63661 0.76443 0.09975 1.00000
  Ti13 Ti 0.03937 0.16606 0.29883 1.00000
  Ti14 Ti 0.43950 0.56050 0.50000 1.00000
  Ti15 Ti 0.83394 0.96063 0.70117 1.00000
  B1 B 0.49948 0.50052 0.00000 1.00000
  B2 B 0.89970 0.90102 0.20021 1.00000
  B3 B 0.30085 0.30042 0.39986 1.00000
  B4 B 0.69958 0.69915 0.60014 1.00000
  B5 B 0.09898 0.10030 0.79979 1.00000
  B6 B 0.86519 0.73665 0.39997 1.00000
  B7 B 0.26335 0.13481 0.60003 1.00000
  B8 B 0.66366 0.53568 0.80018 1.00000
  B9 B 0.06400 0.93600 0.00000 1.00000
  B10 B 0.46432 0.33634 0.19982 1.00000
  B11 B 0.38708 0.95111 0.22549 1.00000
  B12 B 0.78878 0.34751 0.42535 1.00000
  B13 B 0.18792 0.75109 0.62519 1.00000
  B14 B 0.58594 0.15260 0.82599 1.00000
  B15 B 0.98662 0.55187 0.02596 1.00000
  B16 B 0.65249 0.21122 0.57465 1.00000
  B17 B 0.04889 0.61292 0.77451 1.00000
  B18 B 0.44813 0.01338 0.97404 1.00000
  B19 B 0.84740 0.41406 0.17401 1.00000
  B20 B 0.24891 0.81208 0.37481 1.00000
  O1 O 0.64043 0.35957 0.00000 1.00000
  O2 O 0.04038 0.75977 0.19997 1.00000
  O3 O 0.44174 0.15939 0.40014 1.00000
  O4 O 0.84061 0.55826 0.59986 1.00000
  O5 O 0.24023 0.95962 0.80003 1.00000
  O6 O 0.47148 0.61366 0.05637 1.00000
  O7 O 0.87221 0.01324 0.25696 1.00000
  O8 O 0.27229 0.41308 0.45622 1.00000
  O9 O 0.67200 0.81176 0.65658 1.00000
  O10 O 0.07070 0.21354 0.85613 1.00000
  O11 O 0.38634 0.52852 0.94363 1.00000
  O12 O 0.78646 0.92930 0.14387 1.00000
  O13 O 0.18824 0.32800 0.34342 1.00000
  O14 O 0.58692 0.72771 0.54378 1.00000
  O15 O 0.98676 0.12779 0.74304 1.00000
  O16 O 0.92106 0.07894 0.00000 1.00000
  O17 O 0.32139 0.47920 0.19966 1.00000
  O18 O 0.72309 0.87880 0.39975 1.00000
  O19 O 0.12120 0.27691 0.60025 1.00000
  O20 O 0.52080 0.67861 0.80034 1.00000
  O21 O 0.41574 0.83696 0.16842 1.00000
  O22 O 0.81803 0.23122 0.36926 1.00000
  O23 O 0.21798 0.63684 0.56826 1.00000
  O24 O 0.61362 0.03884 0.76843 1.00000
  O25 O 0.01504 0.43682 0.96892 1.00000
  O26 O 0.16304 0.58426 0.83158 1.00000
  O27 O 0.56318 0.98496 0.03108 1.00000
  O28 O 0.96116 0.38638 0.23157 1.00000
  O29 O 0.36316 0.78202 0.43174 1.00000
  O30 O 0.76878 0.18197 0.63074 1.00000
  O31 O 0.09280 0.83862 0.93946 1.00000
  O32 O 0.49298 0.23827 0.13953 1.00000
  O33 O 0.89527 0.63623 0.34091 1.00000
  O34 O 0.28634 0.03702 0.53859 1.00000
  O35 O 0.69183 0.43864 0.73944 1.00000
  O36 O 0.71202 0.12530 0.87680 1.00000
  O37 O 0.11245 0.52557 0.07693 1.00000
  O38 O 0.51236 0.92446 0.27680 1.00000
  O39 O 0.91552 0.31655 0.47721 1.00000
  O40 O 0.30963 0.72618 0.67720 1.00000
  O41 O 0.71976 0.56497 0.17458 1.00000
  O42 O 0.11975 0.96422 0.37797 1.00000
  O43 O 0.52313 0.35935 0.57477 1.00000
  O44 O 0.92115 0.76382 0.77488 1.00000
  O45 O 0.32029 0.16418 0.97461 1.00000
  O46 O 0.43503 0.28024 0.82542 1.00000
  O47 O 0.83582 0.67971 0.02539 1.00000
  O48 O 0.23618 0.07885 0.22512 1.00000
  O49 O 0.64065 0.47687 0.42523 1.00000
  O50 O 0.03578 0.88025 0.62203 1.00000
  O51 O 0.16138 0.90720 0.06054 1.00000
  O52 O 0.56136 0.30817 0.26056 1.00000
  O53 O 0.96298 0.71366 0.46141 1.00000
  O54 O 0.36377 0.10473 0.65909 1.00000
  O55 O 0.76173 0.50702 0.86047 1.00000
  O56 O 0.87470 0.28798 0.12320 1.00000
  O57 O 0.27382 0.69037 0.32280 1.00000
  O58 O 0.68345 0.08448 0.52279 1.00000
  O59 O 0.07554 0.48764 0.72320 1.00000
  O60 O 0.47443 0.88755 0.92307 1.00000
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