HoTmMn14C
Alexandria ALEXAlex-ID: agm023830447 · Space group: P4_2/mnm (#136)
Basic Information
Formula
HoTmMn14C
Alex-ID
agm023830447
Elements
4
Sites
68
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
859.23
ų
Cell a
8.5879
Å
Cell b
8.5879
Å
Cell c
11.6504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HoTmMn14C
Ho
4.00 · 5.9%
Tm
4.00 · 5.9%
Mn
56.00 · 82.4%
C
4.00 · 5.9%
Energy & Stability
Energy above hull
0.0133
eV/atom
Formation energy
-0.0447
eV/atom
Corrected total energy
-589.6278
eV
Raw total energy
-589.6277
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
81.7954
Total magnetisation
28.6621
μB
Additional Information
Prototype ID
ABCD14_0_spg136
Decomposition
Tm2Mn17C Ho2C Mn
Computed at
2024-11-01 22:51:53.347529
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: agm023830447).
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 agm023830447
data_agm023830447
_cell_length_a 8.58788
_cell_length_b 8.58788
_cell_length_c 11.65035
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 859.23374
_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
Ho1 Ho 0.24152 0.75848 0.50000 1.00000
Ho2 Ho 0.75848 0.24152 0.50000 1.00000
Ho3 Ho 0.25848 0.25848 0.00000 1.00000
Ho4 Ho 0.74152 0.74152 0.00000 1.00000
Tm1 Tm 0.64315 0.64315 0.50000 1.00000
Tm2 Tm 0.35685 0.35685 0.50000 1.00000
Tm3 Tm 0.85685 0.14315 0.00000 1.00000
Tm4 Tm 0.14315 0.85685 0.00000 1.00000
Mn1 Mn 0.50000 0.50000 0.11341 1.00000
Mn2 Mn 0.00000 0.00000 0.61341 1.00000
Mn3 Mn 0.50000 0.50000 0.88659 1.00000
Mn4 Mn 0.00000 0.00000 0.38659 1.00000
Mn5 Mn 0.14426 0.53529 0.32132 1.00000
Mn6 Mn 0.85574 0.46471 0.32132 1.00000
Mn7 Mn 0.35574 0.03529 0.82132 1.00000
Mn8 Mn 0.64426 0.96471 0.82132 1.00000
Mn9 Mn 0.85574 0.46471 0.67868 1.00000
Mn10 Mn 0.14426 0.53529 0.67868 1.00000
Mn11 Mn 0.64426 0.96471 0.17868 1.00000
Mn12 Mn 0.35574 0.03529 0.17868 1.00000
Mn13 Mn 0.53529 0.14426 0.32132 1.00000
Mn14 Mn 0.46471 0.85574 0.32132 1.00000
Mn15 Mn 0.03529 0.35574 0.82132 1.00000
Mn16 Mn 0.96471 0.64426 0.82132 1.00000
Mn17 Mn 0.46471 0.85574 0.67868 1.00000
Mn18 Mn 0.53529 0.14426 0.67868 1.00000
Mn19 Mn 0.96471 0.64426 0.17868 1.00000
Mn20 Mn 0.03529 0.35574 0.17868 1.00000
Mn21 Mn 0.93621 0.72152 0.37950 1.00000
Mn22 Mn 0.06379 0.27848 0.37950 1.00000
Mn23 Mn 0.56379 0.22152 0.87950 1.00000
Mn24 Mn 0.43621 0.77848 0.87950 1.00000
Mn25 Mn 0.06379 0.27848 0.62050 1.00000
Mn26 Mn 0.93621 0.72152 0.62050 1.00000
Mn27 Mn 0.43621 0.77848 0.12050 1.00000
Mn28 Mn 0.56379 0.22152 0.12050 1.00000
Mn29 Mn 0.72152 0.93621 0.37950 1.00000
Mn30 Mn 0.27848 0.06379 0.37950 1.00000
Mn31 Mn 0.22152 0.56379 0.87950 1.00000
Mn32 Mn 0.77848 0.43621 0.87950 1.00000
Mn33 Mn 0.27848 0.06379 0.62050 1.00000
Mn34 Mn 0.72152 0.93621 0.62050 1.00000
Mn35 Mn 0.77848 0.43621 0.12050 1.00000
Mn36 Mn 0.22152 0.56379 0.12050 1.00000
Mn37 Mn 0.18136 0.81864 0.25754 1.00000
Mn38 Mn 0.81864 0.18136 0.25754 1.00000
Mn39 Mn 0.31864 0.31864 0.75754 1.00000
Mn40 Mn 0.68136 0.68136 0.75754 1.00000
Mn41 Mn 0.81864 0.18136 0.74246 1.00000
Mn42 Mn 0.18136 0.81864 0.74246 1.00000
Mn43 Mn 0.68136 0.68136 0.24246 1.00000
Mn44 Mn 0.31864 0.31864 0.24246 1.00000
Mn45 Mn 0.39877 0.60123 0.29331 1.00000
Mn46 Mn 0.60123 0.39877 0.29331 1.00000
Mn47 Mn 0.10123 0.10123 0.79331 1.00000
Mn48 Mn 0.89877 0.89877 0.79331 1.00000
Mn49 Mn 0.60123 0.39877 0.70669 1.00000
Mn50 Mn 0.39877 0.60123 0.70669 1.00000
Mn51 Mn 0.89877 0.89877 0.20669 1.00000
Mn52 Mn 0.10123 0.10123 0.20669 1.00000
Mn53 Mn 0.00000 0.50000 0.50000 1.00000
Mn54 Mn 0.50000 0.00000 0.00000 1.00000
Mn55 Mn 0.50000 0.00000 0.50000 1.00000
Mn56 Mn 0.00000 0.50000 0.00000 1.00000
C1 C 0.87185 0.87185 0.50000 1.00000
C2 C 0.12815 0.12815 0.50000 1.00000
C3 C 0.62815 0.37185 0.00000 1.00000
C4 C 0.37185 0.62815 0.00000 1.00000
