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ErTmSeO2

Alexandria ALEX

Alex-ID: agm005010062 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
ErTmSeO2
Alex-ID
agm005010062
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
181.56
ų
Cell a
3.9682
Å
Cell b
6.3902
Å
Cell c
7.4855
Å
α angle
106.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTmSeO2
Er
2.00 · 20.0%
Tm
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-3.4251
eV/atom
Corrected total energy
-79.1337
eV
Raw total energy
-76.3246
eV

Electronic Structure

Indirect band gap
2.8311
eV
Direct band gap
2.8684
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

Tm2SeO2 Er2SeO2

Computed at

2022-07-04 22:07:56.568518

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: agm005010062).

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 agm005010062
data_agm005010062
_cell_length_a     3.96817
_cell_length_b     6.39024
_cell_length_c     7.48548
_cell_angle_alpha  106.95744
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.56080
_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 0.25000 0.67958 0.92372 1.00000
  Er2 Er 0.75000 0.32042 0.07628 1.00000
  Tm1 Tm 0.25000 0.67544 0.41561 1.00000
  Tm2 Tm 0.75000 0.32456 0.58439 1.00000
  Se1 Se 0.25000 0.04456 0.75956 1.00000
  Se2 Se 0.75000 0.95544 0.24044 1.00000
  O1 O 0.75000 0.51255 0.38118 1.00000
  O2 O 0.25000 0.48745 0.61882 1.00000
  O3 O 0.75000 0.52107 0.87688 1.00000
  O4 O 0.25000 0.47893 0.12312 1.00000
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