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Ce5MnV2

Alexandria ALEX

Alex-ID: agm012437289 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce5MnV2
Alex-ID
agm012437289
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
670.50
ų
Cell a
5.9986
Å
Cell b
10.0973
Å
Cell c
11.0698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5MnV2
Ce
20.00 · 62.5%
Mn
4.00 · 12.5%
V
8.00 · 25.0%

Energy & Stability

Energy above hull
0.3846
eV/atom
Formation energy
0.3015
eV/atom
Corrected total energy
-218.6557
eV
Raw total energy
-218.6557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
68.6976
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C5_967_spg55

Decomposition

MnV2 Ce

Computed at

2024-06-28 12:14:59.690012

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: agm012437289).

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 agm012437289
data_agm012437289
_cell_length_a     5.99864
_cell_length_b     10.09728
_cell_length_c     11.06985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       670.50049
_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
  Ce1 Ce 0.76656 0.27100 0.91690 1.00000
  Ce2 Ce 0.76656 0.72900 0.08310 1.00000
  Ce3 Ce 0.23344 0.77100 0.58310 1.00000
  Ce4 Ce 0.23344 0.22900 0.41690 1.00000
  Ce5 Ce 0.23344 0.72900 0.08310 1.00000
  Ce6 Ce 0.23344 0.27100 0.91690 1.00000
  Ce7 Ce 0.76656 0.22900 0.41690 1.00000
  Ce8 Ce 0.76656 0.77100 0.58310 1.00000
  Ce9 Ce 0.00000 0.10266 0.70469 1.00000
  Ce10 Ce 0.00000 0.89734 0.29531 1.00000
  Ce11 Ce 0.00000 0.60266 0.79531 1.00000
  Ce12 Ce 0.00000 0.39734 0.20469 1.00000
  Ce13 Ce 0.50000 0.99811 0.75316 1.00000
  Ce14 Ce 0.50000 0.00189 0.24684 1.00000
  Ce15 Ce 0.50000 0.49811 0.74684 1.00000
  Ce16 Ce 0.50000 0.50189 0.25316 1.00000
  Ce17 Ce 0.76797 0.00000 0.00000 1.00000
  Ce18 Ce 0.23203 0.50000 0.50000 1.00000
  Ce19 Ce 0.23203 0.00000 0.00000 1.00000
  Ce20 Ce 0.76797 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.31223 0.66832 1.00000
  Mn2 Mn 0.00000 0.68777 0.33168 1.00000
  Mn3 Mn 0.00000 0.81223 0.83168 1.00000
  Mn4 Mn 0.00000 0.18777 0.16832 1.00000
  V1 V 0.50000 0.30003 0.14797 1.00000
  V2 V 0.50000 0.69997 0.85203 1.00000
  V3 V 0.50000 0.80003 0.35203 1.00000
  V4 V 0.50000 0.19997 0.64797 1.00000
  V5 V 0.71163 0.50000 0.00000 1.00000
  V6 V 0.28837 0.00000 0.50000 1.00000
  V7 V 0.28837 0.50000 0.00000 1.00000
  V8 V 0.71163 0.00000 0.50000 1.00000
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