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Pm2ErThAs4

Alexandria ALEX

Alex-ID: agm004840481 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pm2ErThAs4
Alex-ID
agm004840481
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
210.56
ų
Cell a
4.2117
Å
Cell b
7.2953
Å
Cell c
7.2674
Å
α angle
70.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ErThAs4
Pm
2.00 · 25.0%
Er
1.00 · 12.5%
Th
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.5090
eV/atom
Corrected total energy
-52.1564
eV
Raw total energy
-52.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pm3ThAs4 Er3ThAs4

Computed at

2022-07-13 07:06:03.443237

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: agm004840481).

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 agm004840481
data_agm004840481
_cell_length_a     4.21173
_cell_length_b     7.29530
_cell_length_c     7.26745
_cell_angle_alpha  70.55208
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       210.55794
_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
  Pm1 Pm 0.00000 0.00000 1.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
  Th1 Th 0.50000 0.50000 1.00000 1.00000
  As1 As 0.00000 0.74634 0.74688 1.00000
  As2 As 1.00000 0.25366 0.25312 1.00000
  As3 As 0.50000 0.74287 0.25598 1.00000
  As4 As 0.50000 0.25714 0.74401 1.00000
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