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YTh9MgO20

Alexandria ALEX

Alex-ID: agm005273227 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
YTh9MgO20
Alex-ID
agm005273227
Elements
4
Sites
31
Space group
P1 (#1)
Crystal system
triclinic
Volume
451.45
ų
Cell a
8.0219
Å
Cell b
20.0500
Å
Cell c
10.6048
Å
α angle
18.98
°
β angle
55.19
°
γ angle
59.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh9MgO20
Y
1.00 · 3.2%
Th
9.00 · 29.0%
Mg
1.00 · 3.2%
O
20.00 · 64.5%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
-4.0629
eV/atom
Corrected total energy
-299.9735
eV
Raw total energy
-285.9278
eV

Electronic Structure

Indirect band gap
0.4696
eV
Direct band gap
0.6321
eV
DOS at Fermi level
-0.1141
Total magnetisation
1.0102
μB

Additional Information

Prototype ID

ABC9D20_3_spg1

Decomposition

Y2O3 ThO2 Mg MgO

Computed at

2024-10-07 00:41:23

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: agm005273227).

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 agm005273227
data_agm005273227
_cell_length_a     8.02191
_cell_length_b     20.04996
_cell_length_c     10.60476
_cell_angle_alpha  18.98262
_cell_angle_beta   55.18710
_cell_angle_gamma  59.71882
_cell_volume       451.45095
_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
  Y1 Y 0.00561 0.01353 0.97003 1.00000
  Th1 Th 0.01275 0.20063 0.97535 1.00000
  Th2 Th 0.49889 0.99827 0.00601 1.00000
  Th3 Th 0.02693 0.43956 0.93501 1.00000
  Th4 Th 0.50313 0.20316 0.98836 1.00000
  Th5 Th 0.00069 0.60724 0.98799 1.00000
  Th6 Th 0.49851 0.40465 0.99118 1.00000
  Th7 Th 0.01682 0.78357 0.02657 1.00000
  Th8 Th 0.51214 0.60780 0.97840 1.00000
  Th9 Th 0.50916 0.81483 0.97019 1.00000
  Mg1 Mg 0.80907 0.13892 0.42079 1.00000
  O1 O 0.12541 0.14633 0.25343 1.00000
  O2 O 0.13106 0.36486 0.22164 1.00000
  O3 O 0.62627 0.15831 0.22228 1.00000
  O4 O 0.36509 0.05577 0.74228 1.00000
  O5 O 0.13065 0.55119 0.24400 1.00000
  O6 O 0.64259 0.35458 0.23012 1.00000
  O7 O 0.38073 0.25569 0.73139 1.00000
  O8 O 0.13081 0.76084 0.22685 1.00000
  O9 O 0.88052 0.06205 0.71365 1.00000
  O10 O 0.13173 0.95271 0.24136 1.00000
  O11 O 0.62900 0.55288 0.24136 1.00000
  O12 O 0.38020 0.46263 0.72555 1.00000
  O13 O 0.88193 0.25421 0.73371 1.00000
  O14 O 0.37960 0.65190 0.74579 1.00000
  O15 O 0.63415 0.74472 0.25829 1.00000
  O16 O 0.62517 0.95569 0.23603 1.00000
  O17 O 0.88713 0.43806 0.77010 1.00000
  O18 O 0.38083 0.84809 0.74914 1.00000
  O19 O 0.88161 0.66535 0.72150 1.00000
  O20 O 0.88180 0.85196 0.74165 1.00000
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