Navigation

HEAS Data Platform · Materials Science Database

Er4TmP5

Alexandria ALEX

Alex-ID: agm059157293 · Space group: Immm (#71)

Basic Information

Formula
Er4TmP5
Alex-ID
agm059157293
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
220.33
ų
Cell a
10.4898
Å
Cell b
10.4898
Å
Cell c
10.4898
Å
α angle
158.22
°
β angle
148.99
°
γ angle
38.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4TmP5
Er
4.00 · 40.0%
Tm
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.6111
eV/atom
Corrected total energy
-65.8829
eV
Raw total energy
-65.8829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
1.0950
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Er3TmP4 ErP

Computed at

2024-11-08 16:58:51.872208

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: agm059157293).

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 agm059157293
data_agm059157293
_cell_length_a     10.48984
_cell_length_b     10.48984
_cell_length_c     10.48984
_cell_angle_alpha  158.21793
_cell_angle_beta   148.99348
_cell_angle_gamma  38.21354
_cell_volume       220.32945
_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
  Er1 Er 0.09991 0.59991 0.50000 1.00000
  Er2 Er 0.69979 0.19979 0.50000 1.00000
  Er3 Er 0.30021 0.80021 0.50000 1.00000
  Er4 Er 0.90009 0.40009 0.50000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  P1 P 0.40048 0.40048 0.00000 1.00000
  P2 P 0.20004 0.20004 0.00000 1.00000
  P3 P 0.79996 0.79996 0.00000 1.00000
  P4 P 0.00000 0.00000 0.00000 1.00000
  P5 P 0.59952 0.59952 0.00000 1.00000
Get direct link