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CeTmAs2

Alexandria ALEX

Alex-ID: agm034403956 · Space group: C2/m (#12)

Basic Information

Formula
CeTmAs2
Alex-ID
agm034403956
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.07
ų
Cell a
9.2667
Å
Cell b
9.2667
Å
Cell c
8.2720
Å
α angle
77.01
°
β angle
102.99
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTmAs2
Ce
3.00 · 25.0%
Tm
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.4589
eV/atom
Corrected total energy
-76.6197
eV
Raw total energy
-76.6197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.6693
Total magnetisation
1.9844
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

TmAs CeAs

Computed at

2025-01-02 04:08:24

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: agm034403956).

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 agm034403956
data_agm034403956
_cell_length_a     9.26671
_cell_length_b     9.26671
_cell_length_c     8.27196
_cell_angle_alpha  77.01366
_cell_angle_beta   102.98634
_cell_angle_gamma  154.17742
_cell_volume       301.07407
_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
  Ce1 Ce 0.83479 0.16521 0.17068 1.00000
  Ce2 Ce 0.16521 0.83479 0.82932 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.16819 0.83181 0.33566 1.00000
  Tm3 Tm 0.83181 0.16819 0.66434 1.00000
  As1 As 0.66739 0.33261 0.08893 1.00000
  As2 As 0.66618 0.33382 0.57691 1.00000
  As3 As 0.33261 0.66739 0.91107 1.00000
  As4 As 0.99705 0.00295 0.74273 1.00000
  As5 As 0.00295 0.99705 0.25727 1.00000
  As6 As 0.33382 0.66618 0.42309 1.00000
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