Navigation

HEAS Data Platform · Materials Science Database

Ca2TmPaAs4

Alexandria ALEX

Alex-ID: agm004838596 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ca2TmPaAs4
Alex-ID
agm004838596
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
205.56
ų
Cell a
4.1940
Å
Cell b
7.1623
Å
Cell c
7.2495
Å
α angle
109.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TmPaAs4
Ca
2.00 · 25.0%
Tm
1.00 · 12.5%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.2747
eV/atom
Corrected total energy
-46.7700
eV
Raw total energy
-46.7700
eV

Electronic Structure

Indirect band gap
0.3932
eV
Direct band gap
0.4091
eV
DOS at Fermi level
0.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ca2PaAs3 TmAs

Computed at

2022-07-18 00:23:44.518762

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: agm004838596).

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 agm004838596
data_agm004838596
_cell_length_a     4.19404
_cell_length_b     7.16234
_cell_length_c     7.24951
_cell_angle_alpha  109.27837
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.55773
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.23973 0.23087 1.00000
  As2 As 0.50000 0.76027 0.76913 1.00000
  As3 As 0.00000 0.25043 0.76869 1.00000
  As4 As 0.00000 0.74957 0.23131 1.00000
Get direct link