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ErTm3P4

Alexandria ALEX

Alex-ID: agm084007080 · Space group: Cmcm (#63)

Basic Information

Formula
ErTm3P4
Alex-ID
agm084007080
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
349.26
ų
Cell a
7.9057
Å
Cell b
7.9057
Å
Cell c
5.5881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3P4
Er
2.00 · 12.5%
Tm
6.00 · 37.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.6096
eV/atom
Corrected total energy
-104.9870
eV
Raw total energy
-104.9870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.5732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1587_spg4

Decomposition

ErTm3P4

Computed at

2025-02-25 22:26:54

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: agm084007080).

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 agm084007080
data_agm084007080
_cell_length_a     7.90570
_cell_length_b     7.90570
_cell_length_c     5.58808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99932
_cell_volume       349.25577
_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 0.37494 0.37494 0.75000 1.00000
  Er2 Er 0.62506 0.62506 0.25000 1.00000
  Tm1 Tm 0.12487 0.62512 0.25000 1.00000
  Tm2 Tm 0.87511 0.87511 0.75000 1.00000
  Tm3 Tm 0.62512 0.12487 0.25000 1.00000
  Tm4 Tm 0.87513 0.37488 0.75000 1.00000
  Tm5 Tm 0.12489 0.12489 0.25000 1.00000
  Tm6 Tm 0.37488 0.87513 0.75000 1.00000
  P1 P 0.12452 0.62550 0.75000 1.00000
  P2 P 0.37450 0.37450 0.25000 1.00000
  P3 P 0.62550 0.12452 0.75000 1.00000
  P4 P 0.12456 0.12456 0.75000 1.00000
  P5 P 0.87548 0.37450 0.25000 1.00000
  P6 P 0.62550 0.62550 0.75000 1.00000
  P7 P 0.37450 0.87548 0.25000 1.00000
  P8 P 0.87544 0.87544 0.25000 1.00000
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