Navigation

HEAS Data Platform · Materials Science Database

YEr3(TmP3)2

Alexandria ALEX

Alex-ID: agm029439860 · Space group: C2/m (#12)

Basic Information

Formula
YEr3(TmP3)2
Alex-ID
agm029439860
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.21
ų
Cell a
8.8722
Å
Cell b
8.8722
Å
Cell c
7.9388
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr3(TmP3)2
Y
1.00 · 8.3%
Er
3.00 · 25.0%
Tm
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.6130
eV/atom
Corrected total energy
-80.9102
eV
Raw total energy
-80.9102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
1.1612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_521_spg12

Decomposition

Y3ErP4 ErTmP2 Er3TmP4

Computed at

2025-01-19 03:39:04

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: agm029439860).

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 agm029439860
data_agm029439860
_cell_length_a     8.87215
_cell_length_b     8.87215
_cell_length_c     7.93879
_cell_angle_alpha  77.07951
_cell_angle_beta   102.92049
_cell_angle_gamma  154.14916
_cell_volume       265.20889
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.83315 0.16685 0.66645 1.00000
  Er3 Er 0.16685 0.83315 0.33355 1.00000
  Tm1 Tm 0.16664 0.83336 0.83324 1.00000
  Tm2 Tm 0.83336 0.16664 0.16676 1.00000
  P1 P 0.33226 0.66774 0.91692 1.00000
  P2 P 0.33329 0.66671 0.41580 1.00000
  P3 P 0.66774 0.33226 0.08308 1.00000
  P4 P 0.99979 0.00021 0.25198 1.00000
  P5 P 0.00021 0.99979 0.74802 1.00000
  P6 P 0.66671 0.33329 0.58420 1.00000
Get direct link