Tm3(Si3Pt2)2
Alexandria ALEXAlex-ID: agm011963199 · Space group: Pnma (#62)
Basic Information
Formula
Tm3(Si3Pt2)2
Alex-ID
agm011963199
Elements
3
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
910.46
ų
Cell a
4.2272
Å
Cell b
14.0754
Å
Cell c
15.3018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tm3(Si3Pt2)2
Tm
12.00 · 23.1%
Si
24.00 · 46.2%
Pt
16.00 · 30.8%
Energy & Stability
Energy above hull
0.0101
eV/atom
Formation energy
-0.9841
eV/atom
Corrected total energy
-332.3915
eV
Raw total energy
-332.3915
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3464
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C6_9_spg62
Decomposition
Tm3(Si3Pt2)2
Computed at
2025-01-19 08:48:42
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: agm011963199).
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 agm011963199
data_agm011963199
_cell_length_a 4.22723
_cell_length_b 14.07542
_cell_length_c 15.30180
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 910.45733
_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 0.75000 0.75199 0.87726 1.00000
Tm2 Tm 0.25000 0.24801 0.12274 1.00000
Tm3 Tm 0.25000 0.25199 0.62274 1.00000
Tm4 Tm 0.75000 0.74801 0.37726 1.00000
Tm5 Tm 0.75000 0.61586 0.14213 1.00000
Tm6 Tm 0.25000 0.38414 0.85787 1.00000
Tm7 Tm 0.25000 0.11586 0.35787 1.00000
Tm8 Tm 0.75000 0.88414 0.64213 1.00000
Tm9 Tm 0.75000 0.01441 0.85292 1.00000
Tm10 Tm 0.25000 0.98559 0.14708 1.00000
Tm11 Tm 0.25000 0.51441 0.64708 1.00000
Tm12 Tm 0.75000 0.48559 0.35292 1.00000
Si1 Si 0.75000 0.53875 0.94631 1.00000
Si2 Si 0.25000 0.46125 0.05369 1.00000
Si3 Si 0.25000 0.03875 0.55369 1.00000
Si4 Si 0.75000 0.96125 0.44631 1.00000
Si5 Si 0.75000 0.10569 0.67379 1.00000
Si6 Si 0.25000 0.89431 0.32621 1.00000
Si7 Si 0.25000 0.60569 0.82621 1.00000
Si8 Si 0.75000 0.39431 0.17379 1.00000
Si9 Si 0.75000 0.38112 0.70612 1.00000
Si10 Si 0.25000 0.61888 0.29388 1.00000
Si11 Si 0.25000 0.88112 0.79388 1.00000
Si12 Si 0.75000 0.11888 0.20612 1.00000
Si13 Si 0.75000 0.23419 0.94431 1.00000
Si14 Si 0.25000 0.76581 0.05569 1.00000
Si15 Si 0.25000 0.73419 0.55569 1.00000
Si16 Si 0.75000 0.26581 0.44431 1.00000
Si17 Si 0.75000 0.58679 0.52932 1.00000
Si18 Si 0.25000 0.41321 0.47068 1.00000
Si19 Si 0.25000 0.08679 0.97068 1.00000
Si20 Si 0.75000 0.91321 0.02932 1.00000
Si21 Si 0.75000 0.66258 0.67460 1.00000
Si22 Si 0.25000 0.33742 0.32540 1.00000
Si23 Si 0.25000 0.16258 0.82540 1.00000
Si24 Si 0.75000 0.83742 0.17460 1.00000
Pt1 Pt 0.75000 0.39865 0.54468 1.00000
Pt2 Pt 0.25000 0.60135 0.45532 1.00000
Pt3 Pt 0.25000 0.89865 0.95532 1.00000
Pt4 Pt 0.75000 0.10135 0.04468 1.00000
Pt5 Pt 0.75000 0.23237 0.78487 1.00000
Pt6 Pt 0.25000 0.76763 0.21513 1.00000
Pt7 Pt 0.25000 0.73237 0.71513 1.00000
Pt8 Pt 0.75000 0.26763 0.28487 1.00000
Pt9 Pt 0.75000 0.11675 0.51483 1.00000
Pt10 Pt 0.25000 0.88325 0.48517 1.00000
Pt11 Pt 0.25000 0.61675 0.98517 1.00000
Pt12 Pt 0.75000 0.38325 0.01483 1.00000
Pt13 Pt 0.75000 0.53080 0.78948 1.00000
Pt14 Pt 0.25000 0.46920 0.21052 1.00000
Pt15 Pt 0.25000 0.03080 0.71052 1.00000
Pt16 Pt 0.75000 0.96920 0.28948 1.00000
