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Ce2SmHoAs4

Alexandria ALEX

Alex-ID: agm004839740 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ce2SmHoAs4
Alex-ID
agm004839740
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
207.51
ų
Cell a
4.1880
Å
Cell b
7.2440
Å
Cell c
7.2558
Å
α angle
70.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmHoAs4
Ce
2.00 · 25.0%
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.4771
eV/atom
Corrected total energy
-51.5846
eV
Raw total energy
-51.5846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
10.7242
Total magnetisation
1.2596
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ce2SmAs3 CeSm2As3 CeHo5As6

Computed at

2022-07-12 11:33:02.112441

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: agm004839740).

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 agm004839740
data_agm004839740
_cell_length_a     4.18798
_cell_length_b     7.24404
_cell_length_c     7.25578
_cell_angle_alpha  70.50731
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       207.50848
_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 0.00000 0.00000 1.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.49999 0.50000 1.00000
  As1 As 0.00000 0.74966 0.74658 1.00000
  As2 As 1.00000 0.25034 0.25342 1.00000
  As3 As 0.50000 0.74701 0.25452 1.00000
  As4 As 0.50000 0.25299 0.74548 1.00000
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