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CaCe(TmAs2)2

Alexandria ALEX

Alex-ID: agm004838579 · Space group: P2/m (#10)

Basic Information

Formula
CaCe(TmAs2)2
Alex-ID
agm004838579
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
200.95
ų
Cell a
4.1504
Å
Cell b
7.1773
Å
Cell c
7.1369
Å
α angle
70.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe(TmAs2)2
Ca
1.00 · 12.5%
Ce
1.00 · 12.5%
Tm
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-1.3850
eV/atom
Corrected total energy
-46.5569
eV
Raw total energy
-46.5569
eV

Electronic Structure

Indirect band gap
0.0397
eV
Direct band gap
0.0397
eV
DOS at Fermi level
1.5784
Total magnetisation
0.1503
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CaCeAs2 TmAs

Computed at

2022-07-18 01:01:47.807526

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: agm004838579).

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 agm004838579
data_agm004838579
_cell_length_a     4.15042
_cell_length_b     7.17728
_cell_length_c     7.13691
_cell_angle_alpha  70.94887
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       200.95499
_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 0.00000 0.49999 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.75699 0.75090 1.00000
  As2 As 1.00000 0.24302 0.24910 1.00000
  As3 As 0.50000 0.75850 0.24076 1.00000
  As4 As 0.50000 0.24150 0.75923 1.00000
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