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HEAS Data Platform · Materials Science Database

Tm4Mo4O11

Alexandria ALEX

Alex-ID: agm006226865 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tm4Mo4O11
Alex-ID
agm006226865
Elements
3
Sites
76
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
971.02
ų
Cell a
5.7074
Å
Cell b
10.7031
Å
Cell c
15.8957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Mo4O11
Tm
16.00 · 21.1%
Mo
16.00 · 21.1%
O
44.00 · 57.9%

Energy & Stability

Energy above hull
0.1938
eV/atom
Formation energy
-2.8326
eV/atom
Corrected total energy
-678.2805
eV
Raw total energy
-590.8838
eV

Electronic Structure

Indirect band gap
0.4080
eV
Direct band gap
0.4080
eV
DOS at Fermi level
0.2328
Total magnetisation
3.9829
μB

Additional Information

Prototype ID

A4B4C11_1_spg55

Decomposition

Tm3MoO6 MoO2 Mo

Computed at

2024-10-30 19:22:22

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: agm006226865).

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 agm006226865
data_agm006226865
_cell_length_a     5.70742
_cell_length_b     10.70307
_cell_length_c     15.89567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       971.01678
_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
  Tm1 Tm 0.00000 0.61491 0.57618 1.00000
  Tm2 Tm 0.00000 0.38509 0.42382 1.00000
  Tm3 Tm 0.00000 0.11491 0.92382 1.00000
  Tm4 Tm 0.00000 0.88509 0.07618 1.00000
  Tm5 Tm 0.00000 0.40717 0.73611 1.00000
  Tm6 Tm 0.00000 0.59283 0.26389 1.00000
  Tm7 Tm 0.00000 0.90717 0.76389 1.00000
  Tm8 Tm 0.00000 0.09283 0.23611 1.00000
  Tm9 Tm 0.50000 0.42594 0.59868 1.00000
  Tm10 Tm 0.50000 0.57406 0.40132 1.00000
  Tm11 Tm 0.50000 0.92594 0.90132 1.00000
  Tm12 Tm 0.50000 0.07406 0.09868 1.00000
  Tm13 Tm 0.50000 0.18431 0.77716 1.00000
  Tm14 Tm 0.50000 0.81569 0.22284 1.00000
  Tm15 Tm 0.50000 0.68431 0.72284 1.00000
  Tm16 Tm 0.50000 0.31569 0.27716 1.00000
  Mo1 Mo 0.00000 0.91612 0.56095 1.00000
  Mo2 Mo 0.00000 0.08388 0.43905 1.00000
  Mo3 Mo 0.00000 0.41612 0.93905 1.00000
  Mo4 Mo 0.00000 0.58388 0.06095 1.00000
  Mo5 Mo 0.50000 0.90215 0.57302 1.00000
  Mo6 Mo 0.50000 0.09785 0.42698 1.00000
  Mo7 Mo 0.50000 0.40215 0.92698 1.00000
  Mo8 Mo 0.50000 0.59785 0.07302 1.00000
  Mo9 Mo 0.27477 0.86092 0.41262 1.00000
  Mo10 Mo 0.27477 0.13908 0.58738 1.00000
  Mo11 Mo 0.72523 0.36092 0.08738 1.00000
  Mo12 Mo 0.72523 0.63908 0.91262 1.00000
  Mo13 Mo 0.72523 0.13908 0.58738 1.00000
  Mo14 Mo 0.72523 0.86092 0.41262 1.00000
  Mo15 Mo 0.27477 0.63908 0.91262 1.00000
  Mo16 Mo 0.27477 0.36092 0.08738 1.00000
  O1 O 0.24558 0.00000 0.00000 1.00000
  O2 O 0.75442 0.50000 0.50000 1.00000
  O3 O 0.75442 0.00000 0.00000 1.00000
  O4 O 0.24558 0.50000 0.50000 1.00000
  O5 O 0.00000 0.23523 0.52391 1.00000
  O6 O 0.00000 0.76477 0.47609 1.00000
  O7 O 0.00000 0.73523 0.97609 1.00000
  O8 O 0.00000 0.26477 0.02391 1.00000
  O9 O 0.00000 0.05052 0.65636 1.00000
  O10 O 0.00000 0.94948 0.34364 1.00000
  O11 O 0.00000 0.55052 0.84364 1.00000
  O12 O 0.00000 0.44948 0.15636 1.00000
  O13 O 0.50000 0.25071 0.51426 1.00000
  O14 O 0.50000 0.74929 0.48574 1.00000
  O15 O 0.50000 0.75071 0.98574 1.00000
  O16 O 0.50000 0.24929 0.01426 1.00000
  O17 O 0.50000 0.04348 0.66896 1.00000
  O18 O 0.50000 0.95652 0.33104 1.00000
  O19 O 0.76304 0.31040 0.85964 1.00000
  O20 O 0.50000 0.54348 0.83104 1.00000
  O21 O 0.24740 0.95814 0.17157 1.00000
  O22 O 0.24740 0.04186 0.82843 1.00000
  O23 O 0.75260 0.45814 0.32843 1.00000
  O24 O 0.75260 0.54186 0.67157 1.00000
  O25 O 0.75260 0.04186 0.82843 1.00000
  O26 O 0.75260 0.95814 0.17157 1.00000
  O27 O 0.24740 0.54186 0.67157 1.00000
  O28 O 0.24740 0.45814 0.32843 1.00000
  O29 O 0.23696 0.68960 0.14036 1.00000
  O30 O 0.23696 0.31040 0.85964 1.00000
  O31 O 0.76304 0.18960 0.35964 1.00000
  O32 O 0.76304 0.81040 0.64036 1.00000
  O33 O 0.26489 0.22028 0.17611 1.00000
  O34 O 0.26489 0.77972 0.82389 1.00000
  O35 O 0.73511 0.72028 0.32389 1.00000
  O36 O 0.73511 0.27972 0.67611 1.00000
  O37 O 0.73511 0.77972 0.82389 1.00000
  O38 O 0.73511 0.22028 0.17611 1.00000
  O39 O 0.26489 0.27972 0.67611 1.00000
  O40 O 0.26489 0.72028 0.32389 1.00000
  O41 O 0.23696 0.18960 0.35964 1.00000
  O42 O 0.23696 0.81040 0.64036 1.00000
  O43 O 0.76304 0.68960 0.14036 1.00000
  O44 O 0.50000 0.45652 0.16896 1.00000
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