Navigation

HEAS Data Platform · Materials Science Database

CaHoTm

Alexandria ALEX

Alex-ID: agm005667782 · Space group: C2/m (#12)

Basic Information

Formula
CaHoTm
Alex-ID
agm005667782
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.34
ų
Cell a
3.6156
Å
Cell b
6.2679
Å
Cell c
10.4632
Å
α angle
84.23
°
β angle
121.24
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHoTm
Ca
2.00 · 33.3%
Ho
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
0.0755
eV/atom
Corrected total energy
-21.6512
eV
Raw total energy
-21.6512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
9.8793
Total magnetisation
1.4318
μB

Additional Information

Prototype ID

ABC_7764_spg12

Decomposition

HoTm2 Ho7Tm2 Ca

Computed at

2023-06-17 02:25:56.315197

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: agm005667782).

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 agm005667782
data_agm005667782
_cell_length_a     3.61556
_cell_length_b     6.26787
_cell_length_c     10.46318
_cell_angle_alpha  84.23347
_cell_angle_beta   121.23527
_cell_angle_gamma  90.01253
_cell_volume       201.34309
_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
  Ca1 Ca 0.25133 0.25006 0.50076 1.00000
  Ca2 Ca 0.74867 0.74994 0.49924 1.00000
  Ho1 Ho 0.22864 0.14165 0.15229 1.00000
  Ho2 Ho 0.77136 0.85835 0.84771 1.00000
  Tm1 Tm 0.27081 0.35941 0.84723 1.00000
  Tm2 Tm 0.72919 0.64059 0.15277 1.00000
Get direct link