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Pr2NdTmAs4

Alexandria ALEX

Alex-ID: agm004839367 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pr2NdTmAs4
Alex-ID
agm004839367
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
215.69
ų
Cell a
4.2442
Å
Cell b
7.3412
Å
Cell c
7.3428
Å
α angle
70.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdTmAs4
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Tm
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.4881
eV/atom
Corrected total energy
-49.3146
eV
Raw total energy
-49.3146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
0.6602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pr3NdAs4 PrNd3As4 TmAs

Computed at

2022-07-13 07:15:36.898912

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: agm004839367).

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 agm004839367
data_agm004839367
_cell_length_a     4.24423
_cell_length_b     7.34116
_cell_length_c     7.34276
_cell_angle_alpha  70.52170
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       215.68873
_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
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
  As1 As 0.00000 0.74358 0.74641 1.00000
  As2 As 1.00000 0.25642 0.25359 1.00000
  As3 As 0.50000 0.73935 0.25925 1.00000
  As4 As 0.50000 0.26065 0.74075 1.00000
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