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HEAS Data Platform · Materials Science Database

Tm5Co19P12

Alexandria ALEX

Alex-ID: agm008609575 · Space group: C2/m (#12)

Basic Information

Formula
Tm5Co19P12
Alex-ID
agm008609575
Elements
3
Sites
36
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
448.25
ų
Cell a
14.2526
Å
Cell b
14.2526
Å
Cell c
9.0044
Å
α angle
76.06
°
β angle
76.06
°
γ angle
14.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Co19P12
Tm
5.00 · 13.9%
Co
19.00 · 52.8%
P
12.00 · 33.3%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.8902
eV/atom
Corrected total energy
-254.6737
eV
Raw total energy
-254.6737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
22.6421
Total magnetisation
2.6789
μB

Additional Information

Prototype ID

A5B12C19_2_spg12

Decomposition

Tm5Co19P12

Computed at

2024-11-08 17:37:03.620822

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: agm008609575).

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 agm008609575
data_agm008609575
_cell_length_a     14.25256
_cell_length_b     14.25256
_cell_length_c     9.00444
_cell_angle_alpha  76.05934
_cell_angle_beta   76.05934
_cell_angle_gamma  14.63324
_cell_volume       448.25400
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.92193 0.92193 0.68095 1.00000
  Tm3 Tm 0.07807 0.07807 0.31905 1.00000
  Tm4 Tm 0.67495 0.67495 0.73267 1.00000
  Tm5 Tm 0.32505 0.32505 0.26733 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.28052 0.28052 0.00384 1.00000
  Co3 Co 0.71948 0.71948 0.99616 1.00000
  Co4 Co 0.34934 0.34934 0.58905 1.00000
  Co5 Co 0.65066 0.65066 0.41095 1.00000
  Co6 Co 0.25784 0.25784 0.59638 1.00000
  Co7 Co 0.74216 0.74216 0.40362 1.00000
  Co8 Co 0.15687 0.15687 0.01130 1.00000
  Co9 Co 0.84313 0.84313 0.98870 1.00000
  Co10 Co 0.02610 0.02610 0.66373 1.00000
  Co11 Co 0.97390 0.97390 0.33627 1.00000
  Co12 Co 0.41267 0.41267 0.94658 1.00000
  Co13 Co 0.58733 0.58733 0.05342 1.00000
  Co14 Co 0.56588 0.56588 0.79592 1.00000
  Co15 Co 0.43412 0.43412 0.20408 1.00000
  Co16 Co 0.11598 0.11598 0.61625 1.00000
  Co17 Co 0.88402 0.88402 0.38375 1.00000
  Co18 Co 0.79670 0.79670 0.76818 1.00000
  Co19 Co 0.20330 0.20330 0.23182 1.00000
  P1 P 0.23264 0.23264 0.84714 1.00000
  P2 P 0.76736 0.76736 0.15286 1.00000
  P3 P 0.34955 0.34955 0.83476 1.00000
  P4 P 0.65045 0.65045 0.16524 1.00000
  P5 P 0.09984 0.09984 0.88315 1.00000
  P6 P 0.90016 0.90016 0.11685 1.00000
  P7 P 0.80659 0.80659 0.51645 1.00000
  P8 P 0.19341 0.19341 0.48355 1.00000
  P9 P 0.48448 0.48448 0.77161 1.00000
  P10 P 0.51552 0.51552 0.22839 1.00000
  P11 P 0.57530 0.57530 0.55106 1.00000
  P12 P 0.42470 0.42470 0.44894 1.00000
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