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CeNdTmZrAs4

Alexandria ALEX

Alex-ID: agm110742467 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CeNdTmZrAs4
Alex-ID
agm110742467
Elements
5
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
194.58
ų
Cell a
7.0980
Å
Cell b
4.0936
Å
Cell c
7.0964
Å
α angle
90.00
°
β angle
109.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdTmZrAs4
Ce
1.00 · 12.5%
Nd
1.00 · 12.5%
Tm
1.00 · 12.5%
Zr
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.3891
eV/atom
Corrected total energy
-53.4369
eV
Raw total energy
-53.4369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
6.9079
Total magnetisation
0.7268
μB

Additional Information

Prototype ID

ABCDE4_85_spg8

Decomposition

CeNd5As6 CeTm2ZrAs4 CeZrAs2 ZrAs

Computed at

2025-06-30 19:05:11

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: agm110742467).

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 agm110742467
data_agm110742467
_cell_length_a     7.09797
_cell_length_b     4.09361
_cell_length_c     7.09643
_cell_angle_alpha  90.00000
_cell_angle_beta   109.32178
_cell_angle_gamma  90.00000
_cell_volume       194.58208
_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 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  As1 As 0.24743 0.50000 0.26490 1.00000
  As2 As 0.75257 0.50000 0.73510 1.00000
  As3 As 0.23629 0.00000 0.73106 1.00000
  As4 As 0.76371 0.00000 0.26894 1.00000
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