Eu3MoO7
Alexandria ALEXAlex-ID: agm005239602 · Space group: Pnma (#62)
Basic Information
Formula
Eu3MoO7
Alex-ID
agm005239602
Elements
3
Sites
44
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
637.93
ų
Cell a
7.5761
Å
Cell b
7.7380
Å
Cell c
10.8819
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Eu3MoO7
Eu
12.00 · 27.3%
Mo
4.00 · 9.1%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0040
eV/atom
Formation energy
-2.9472
eV/atom
Corrected total energy
-435.1233
eV
Raw total energy
-401.3351
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
88.6792
Total magnetisation
25.4078
μB
Additional Information
Prototype ID
AB3C7_34_spg62
Decomposition
Eu3MoO7
Computed at
2022-12-14 23:04:43.783284
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: agm005239602).
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 agm005239602
data_agm005239602
_cell_length_a 7.57608
_cell_length_b 7.73796
_cell_length_c 10.88190
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 637.93422
_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
Eu1 Eu 0.52686 0.00532 0.25032 1.00000
Eu2 Eu 0.97314 0.99468 0.75032 1.00000
Eu3 Eu 0.47314 0.50532 0.24968 1.00000
Eu4 Eu 0.02686 0.49468 0.74968 1.00000
Eu5 Eu 0.21335 0.25262 0.48152 1.00000
Eu6 Eu 0.28665 0.74738 0.98152 1.00000
Eu7 Eu 0.78665 0.75262 0.01848 1.00000
Eu8 Eu 0.71335 0.24738 0.51848 1.00000
Eu9 Eu 0.21309 0.25160 0.01816 1.00000
Eu10 Eu 0.28691 0.74840 0.51816 1.00000
Eu11 Eu 0.78691 0.75160 0.48184 1.00000
Eu12 Eu 0.71309 0.24840 0.98184 1.00000
Mo1 Mo 0.00326 0.02042 0.24987 1.00000
Mo2 Mo 0.49674 0.97958 0.74987 1.00000
Mo3 Mo 0.99674 0.52042 0.25013 1.00000
Mo4 Mo 0.50326 0.47958 0.75013 1.00000
O1 O 0.18917 0.53195 0.12893 1.00000
O2 O 0.31083 0.46805 0.62893 1.00000
O3 O 0.81083 0.03195 0.37107 1.00000
O4 O 0.68917 0.96805 0.87107 1.00000
O5 O 0.47976 0.25218 0.38341 1.00000
O6 O 0.02024 0.74782 0.88341 1.00000
O7 O 0.52024 0.75218 0.11659 1.00000
O8 O 0.97976 0.24782 0.61659 1.00000
O9 O 0.06515 0.25141 0.24893 1.00000
O10 O 0.43485 0.74859 0.74893 1.00000
O11 O 0.93485 0.75141 0.25107 1.00000
O12 O 0.56515 0.24859 0.75107 1.00000
O13 O 0.33792 0.03696 0.62164 1.00000
O14 O 0.16208 0.96304 0.12164 1.00000
O15 O 0.66208 0.53696 0.87836 1.00000
O16 O 0.83792 0.46304 0.37836 1.00000
O17 O 0.19099 0.53109 0.37015 1.00000
O18 O 0.30901 0.46891 0.87015 1.00000
O19 O 0.80901 0.03109 0.12985 1.00000
O20 O 0.69099 0.96891 0.62985 1.00000
O21 O 0.33487 0.03536 0.87665 1.00000
O22 O 0.16513 0.96464 0.37665 1.00000
O23 O 0.66513 0.53536 0.62335 1.00000
O24 O 0.83487 0.46464 0.12335 1.00000
O25 O 0.47901 0.25166 0.11516 1.00000
O26 O 0.02099 0.74834 0.61516 1.00000
O27 O 0.52099 0.75166 0.38484 1.00000
O28 O 0.97901 0.24834 0.88484 1.00000
