Er8Mn3W5O28
Alexandria ALEXAlex-ID: agm017448492 · Space group: P1 (#1)
Basic Information
Formula
Er8Mn3W5O28
Alex-ID
agm017448492
Elements
4
Sites
44
Space group
P1 (#1)
Crystal system
triclinic
Volume
563.49
ų
Cell a
7.4977
Å
Cell b
7.4935
Å
Cell c
11.7138
Å
α angle
81.37
°
β angle
81.24
°
γ angle
60.41
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Er8Mn3W5O28
Er
8.00 · 18.2%
Mn
3.00 · 6.8%
W
5.00 · 11.4%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.0613
eV/atom
Corrected total energy
-402.3034
eV
Raw total energy
-355.8417
eV
Electronic Structure
Indirect band gap
1.5993
eV
Direct band gap
1.6053
eV
DOS at Fermi level
0.0000
Total magnetisation
19.0000
μB
Additional Information
Prototype ID
A3B5C8D28_0_spg5
Decomposition
Er8Mn3W5O28
Computed at
2025-05-20 16:27:31.688681
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: agm017448492).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017448492
data_agm017448492
_cell_length_a 7.49771
_cell_length_b 7.49349
_cell_length_c 11.71382
_cell_angle_alpha 81.36711
_cell_angle_beta 81.24265
_cell_angle_gamma 60.41351
_cell_volume 563.49128
_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 0.73537 0.50621 0.24694 1.00000
Er2 Er 0.51538 0.25034 0.74805 1.00000
Er3 Er 0.25673 0.51101 0.24936 1.00000
Er4 Er 0.48929 0.74307 0.75323 1.00000
Er5 Er 0.01531 0.76046 0.72565 1.00000
Er6 Er 0.24811 0.97775 0.27341 1.00000
Er7 Er 0.99457 0.24342 0.78392 1.00000
Er8 Er 0.75706 0.00453 0.21618 1.00000
Mn1 Mn 0.57467 0.41771 0.99976 1.00000
Mn2 Mn 0.41435 0.58393 0.50213 1.00000
Mn3 Mn 0.13467 0.86281 0.00014 1.00000
W1 W 0.87101 0.62814 0.49647 1.00000
W2 W 0.37135 0.12912 0.50424 1.00000
W3 W 0.12240 0.37457 0.00892 1.00000
W4 W 0.62437 0.87681 0.99036 1.00000
W5 W 0.86912 0.13229 0.49765 1.00000
O1 O 0.83824 0.57839 0.04709 1.00000
O2 O 0.41244 0.17452 0.95223 1.00000
O3 O 0.17872 0.43397 0.45689 1.00000
O4 O 0.56538 0.82183 0.54420 1.00000
O5 O 0.96481 0.82650 0.52935 1.00000
O6 O 0.17571 0.03426 0.46969 1.00000
O7 O 0.03828 0.18578 0.97992 1.00000
O8 O 0.80439 0.97367 0.02182 1.00000
O9 O 0.10917 0.84444 0.18502 1.00000
O10 O 0.15341 0.89407 0.81504 1.00000
O11 O 0.87430 0.14233 0.33148 1.00000
O12 O 0.86036 0.12879 0.66624 1.00000
O13 O 0.76891 0.43796 0.46326 1.00000
O14 O 0.56517 0.22820 0.53705 1.00000
O15 O 0.24183 0.53668 0.04133 1.00000
O16 O 0.46633 0.75305 0.95807 1.00000
O17 O 0.45870 0.11704 0.34089 1.00000
O18 O 0.88633 0.54074 0.65896 1.00000
O19 O 0.54866 0.86742 0.16474 1.00000
O20 O 0.09908 0.47398 0.84733 1.00000
O21 O 0.87013 0.69130 0.32560 1.00000
O22 O 0.30337 0.14000 0.67411 1.00000
O23 O 0.11979 0.30079 0.17989 1.00000
O24 O 0.68684 0.89403 0.80943 1.00000
O25 O 0.65046 0.40472 0.82878 1.00000
O26 O 0.59274 0.35349 0.17098 1.00000
O27 O 0.35586 0.57931 0.67410 1.00000
O28 O 0.41683 0.64057 0.33004 1.00000
