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Cs2MnBe

Alexandria ALEX

Alex-ID: agm005488764 · Space group: I-42d (#122)

Basic Information

Formula
Cs2MnBe
Alex-ID
agm005488764
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
318.57
ų
Cell a
12.8927
Å
Cell b
12.8927
Å
Cell c
12.8927
Å
α angle
157.31
°
β angle
157.31
°
γ angle
32.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MnBe
Cs
4.00 · 50.0%
Mn
2.00 · 25.0%
Be
2.00 · 25.0%

Energy & Stability

Energy above hull
1.5554
eV/atom
Formation energy
1.4503
eV/atom
Corrected total energy
-17.6145
eV
Raw total energy
-17.6145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.5421
Total magnetisation
7.8368
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Mn6Be7 Mn4Be3 Cs

Computed at

2023-03-18 09:20:20.301398

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: agm005488764).

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 agm005488764
data_agm005488764
_cell_length_a     12.89272
_cell_length_b     12.89272
_cell_length_c     12.89272
_cell_angle_alpha  157.31207
_cell_angle_beta   157.31207
_cell_angle_gamma  32.30248
_cell_volume       318.57138
_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
  Cs1 Cs 0.12798 0.62500 0.00298 1.00000
  Cs2 Cs 0.62202 0.12500 0.99702 1.00000
  Cs3 Cs 0.37500 0.37798 0.50298 1.00000
  Cs4 Cs 0.87500 0.87202 0.49702 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.25000 0.75000 0.50000 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
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