Tm3C4
Alexandria ALEXAlex-ID: agm005226327 · Space group: P4/mnc (#128)
Basic Information
Formula
Tm3C4
Alex-ID
agm005226327
Elements
2
Sites
70
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
999.79
ų
Cell a
7.9544
Å
Cell b
7.9544
Å
Cell c
15.8013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tm3C4
Tm
30.00 · 42.9%
C
40.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.3644
eV/atom
Corrected total energy
-528.6118
eV
Raw total energy
-528.6117
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1794
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4_81_spg128
Decomposition
Tm3C4
Computed at
2023-01-01 22:41:51.577680
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: agm005226327).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005226327
data_agm005226327
_cell_length_a 7.95441
_cell_length_b 7.95441
_cell_length_c 15.80131
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 999.79091
_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 0.50000 0.50000 0.50000 1.00000
Tm2 Tm 0.00000 0.00000 0.00000 1.00000
Tm3 Tm 0.50000 0.50000 0.18713 1.00000
Tm4 Tm 0.00000 0.00000 0.68713 1.00000
Tm5 Tm 0.50000 0.50000 0.81287 1.00000
Tm6 Tm 0.00000 0.00000 0.31287 1.00000
Tm7 Tm 0.70291 0.90409 0.50000 1.00000
Tm8 Tm 0.29709 0.09591 0.50000 1.00000
Tm9 Tm 0.79709 0.40409 0.00000 1.00000
Tm10 Tm 0.20291 0.59591 0.00000 1.00000
Tm11 Tm 0.90409 0.29709 0.50000 1.00000
Tm12 Tm 0.09591 0.70291 0.50000 1.00000
Tm13 Tm 0.40409 0.20291 0.00000 1.00000
Tm14 Tm 0.59591 0.79709 0.00000 1.00000
Tm15 Tm 0.78831 0.59994 0.35400 1.00000
Tm16 Tm 0.21169 0.40006 0.35400 1.00000
Tm17 Tm 0.71169 0.09994 0.85400 1.00000
Tm18 Tm 0.28831 0.90006 0.85400 1.00000
Tm19 Tm 0.59994 0.21169 0.35400 1.00000
Tm20 Tm 0.40006 0.78831 0.35400 1.00000
Tm21 Tm 0.09994 0.28831 0.85400 1.00000
Tm22 Tm 0.90006 0.71169 0.85400 1.00000
Tm23 Tm 0.21169 0.40006 0.64600 1.00000
Tm24 Tm 0.78831 0.59994 0.64600 1.00000
Tm25 Tm 0.28831 0.90006 0.14600 1.00000
Tm26 Tm 0.71169 0.09994 0.14600 1.00000
Tm27 Tm 0.40006 0.78831 0.64600 1.00000
Tm28 Tm 0.59994 0.21169 0.64600 1.00000
Tm29 Tm 0.90006 0.71169 0.14600 1.00000
Tm30 Tm 0.09994 0.28831 0.14600 1.00000
C1 C 0.50000 0.50000 0.95853 1.00000
C2 C 0.00000 0.00000 0.45853 1.00000
C3 C 0.50000 0.50000 0.04147 1.00000
C4 C 0.00000 0.00000 0.54147 1.00000
C5 C 0.50000 0.50000 0.34301 1.00000
C6 C 0.00000 0.00000 0.84301 1.00000
C7 C 0.50000 0.50000 0.65699 1.00000
C8 C 0.00000 0.00000 0.15699 1.00000
C9 C 0.60628 0.19609 0.50000 1.00000
C10 C 0.39372 0.80391 0.50000 1.00000
C11 C 0.89372 0.69609 0.00000 1.00000
C12 C 0.10628 0.30391 0.00000 1.00000
C13 C 0.19609 0.39372 0.50000 1.00000
C14 C 0.80391 0.60628 0.50000 1.00000
C15 C 0.69609 0.10628 0.00000 1.00000
C16 C 0.30391 0.89372 0.00000 1.00000
C17 C 0.69348 0.90208 0.32832 1.00000
C18 C 0.30652 0.09792 0.32832 1.00000
C19 C 0.80652 0.40208 0.82832 1.00000
C20 C 0.19348 0.59792 0.82832 1.00000
C21 C 0.90208 0.30652 0.32832 1.00000
C22 C 0.09792 0.69348 0.32832 1.00000
C23 C 0.40208 0.19348 0.82832 1.00000
C24 C 0.59792 0.80652 0.82832 1.00000
C25 C 0.30652 0.09792 0.67168 1.00000
C26 C 0.69348 0.90208 0.67168 1.00000
C27 C 0.19348 0.59792 0.17168 1.00000
C28 C 0.80652 0.40208 0.17168 1.00000
C29 C 0.09792 0.69348 0.67168 1.00000
C30 C 0.90208 0.30652 0.67168 1.00000
C31 C 0.59792 0.80652 0.17168 1.00000
C32 C 0.40208 0.19348 0.17168 1.00000
C33 C 0.65028 0.84972 0.25000 1.00000
C34 C 0.34972 0.15028 0.25000 1.00000
C35 C 0.84972 0.34972 0.75000 1.00000
C36 C 0.15028 0.65028 0.75000 1.00000
C37 C 0.84972 0.34972 0.25000 1.00000
C38 C 0.15028 0.65028 0.25000 1.00000
C39 C 0.34972 0.15028 0.75000 1.00000
C40 C 0.65028 0.84972 0.75000 1.00000
