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Pa2MnBe4

Alexandria ALEX

Alex-ID: agm096497688 · Space group: Pmmm (#47)

Basic Information

Formula
Pa2MnBe4
Alex-ID
agm096497688
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
111.05
ų
Cell a
3.7854
Å
Cell b
4.5637
Å
Cell c
6.4282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2MnBe4
Pa
2.00 · 28.6%
Mn
1.00 · 14.3%
Be
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3600
eV/atom
Formation energy
0.2072
eV/atom
Corrected total energy
-41.6213
eV
Raw total energy
-41.6213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.7005
Total magnetisation
1.5740
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

MnBe2 Pa PaBe13

Computed at

2025-04-10 14:05:55

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: agm096497688).

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 agm096497688
data_agm096497688
_cell_length_a     3.78543
_cell_length_b     4.56370
_cell_length_c     6.42822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.05091
_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
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.00000 0.50000 0.17527 1.00000
  Be2 Be 0.50000 0.50000 0.65719 1.00000
  Be3 Be 0.50000 0.50000 0.34281 1.00000
  Be4 Be 0.00000 0.50000 0.82473 1.00000
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