Tm(HO)3
Alexandria ALEXAlex-ID: agm005233540 · Space group: P2_1/c (#14)
Basic Information
Formula
Tm(HO)3
Alex-ID
agm005233540
Elements
3
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
633.90
ų
Cell a
5.8202
Å
Cell b
10.2210
Å
Cell c
14.2129
Å
α angle
48.57
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tm(HO)3
Tm
8.00 · 14.3%
H
24.00 · 42.9%
O
24.00 · 42.9%
Energy & Stability
Energy above hull
0.0286
eV/atom
Formation energy
-2.3273
eV/atom
Corrected total energy
-362.8512
eV
Raw total energy
-345.9962
eV
Electronic Structure
Indirect band gap
4.4569
eV
Direct band gap
4.4569
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0006
μB
Additional Information
Prototype ID
AB3C3_24_spg4
Decomposition
TmHO2 H2O
Computed at
2024-10-05 03:05:11
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: agm005233540).
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 agm005233540
data_agm005233540
_cell_length_a 5.82023
_cell_length_b 10.22101
_cell_length_c 14.21290
_cell_angle_alpha 48.56721
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 633.90345
_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
Tm1 Tm 0.40690 0.15549 0.84315 1.00000
Tm2 Tm 0.41641 0.66084 0.84190 1.00000
Tm3 Tm 0.91641 0.33916 0.65810 1.00000
Tm4 Tm 0.90690 0.84451 0.65685 1.00000
Tm5 Tm 0.09310 0.15549 0.34315 1.00000
Tm6 Tm 0.08359 0.66084 0.34190 1.00000
Tm7 Tm 0.58359 0.33916 0.15810 1.00000
Tm8 Tm 0.59310 0.84451 0.15685 1.00000
H1 H 0.63227 0.71842 0.99240 1.00000
H2 H 0.80556 0.95871 0.92811 1.00000
H3 H 0.82469 0.27079 0.87589 1.00000
H4 H 0.96070 0.71259 0.89833 1.00000
H5 H 0.69854 0.50692 0.77507 1.00000
H6 H 0.08441 0.97577 0.80992 1.00000
H7 H 0.19854 0.49308 0.72493 1.00000
H8 H 0.58441 0.02423 0.69008 1.00000
H9 H 0.32469 0.72921 0.62411 1.00000
H10 H 0.46070 0.28741 0.60167 1.00000
H11 H 0.86773 0.71842 0.49240 1.00000
H12 H 0.30556 0.04129 0.57189 1.00000
H13 H 0.69444 0.95871 0.42811 1.00000
H14 H 0.13227 0.28158 0.50760 1.00000
H15 H 0.53930 0.71259 0.39833 1.00000
H16 H 0.67531 0.27079 0.37589 1.00000
H17 H 0.41559 0.97577 0.30992 1.00000
H18 H 0.80146 0.50692 0.27507 1.00000
H19 H 0.91559 0.02423 0.19008 1.00000
H20 H 0.30146 0.49308 0.22493 1.00000
H21 H 0.03930 0.28741 0.10167 1.00000
H22 H 0.17531 0.72921 0.12411 1.00000
H23 H 0.19444 0.04129 0.07189 1.00000
H24 H 0.36773 0.28158 0.00760 1.00000
O1 O 0.37547 0.37801 0.00790 1.00000
O2 O 0.65385 0.92471 0.96918 1.00000
O3 O 0.71721 0.31322 0.80857 1.00000
O4 O 0.07567 0.77597 0.83085 1.00000
O5 O 0.69681 0.61298 0.76504 1.00000
O6 O 0.08252 0.07255 0.81019 1.00000
O7 O 0.19681 0.38702 0.73496 1.00000
O8 O 0.21721 0.68678 0.69143 1.00000
O9 O 0.58252 0.92745 0.68981 1.00000
O10 O 0.57567 0.22403 0.66915 1.00000
O11 O 0.87547 0.62199 0.49210 1.00000
O12 O 0.15385 0.07529 0.53082 1.00000
O13 O 0.84615 0.92471 0.46918 1.00000
O14 O 0.12453 0.37801 0.50790 1.00000
O15 O 0.42433 0.77597 0.33085 1.00000
O16 O 0.41748 0.07255 0.31019 1.00000
O17 O 0.78279 0.31322 0.30857 1.00000
O18 O 0.80319 0.61298 0.26504 1.00000
O19 O 0.91748 0.92745 0.18981 1.00000
O20 O 0.30319 0.38702 0.23496 1.00000
O21 O 0.92433 0.22403 0.16915 1.00000
O22 O 0.28279 0.68678 0.19143 1.00000
O23 O 0.34615 0.07529 0.03082 1.00000
O24 O 0.62453 0.62199 0.99210 1.00000
