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MnCrBPdAu

Alexandria ALEX

Alex-ID: agm002099863 · Space group: I4mm (#107)

Basic Information

Formula
MnCrBPdAu
Alex-ID
agm002099863
Elements
5
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
123.57
ų
Cell a
2.7050
Å
Cell b
2.7050
Å
Cell c
16.8875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrBPdAu
Cr
2.00 · 20.0%
B
2.00 · 20.0%
Mn
2.00 · 20.0%
Au
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3825
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-67.5554
eV
Raw total energy
-67.5554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.5110
Total magnetisation
0.9127
μB

Additional Information

Prototype ID

ABCDE_56_spg107

Decomposition

Cr5B3 Mn2B Mn2(PdAu)3 CrB

Computed at

2021-09-26 21:12:19

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: agm002099863).

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 agm002099863
data_agm002099863
_cell_length_a     2.70505
_cell_length_b     2.70505
_cell_length_c     16.88752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.57087
_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
  Cr1 Cr 0.00000 0.00000 0.19403 1.00000
  Cr2 Cr 0.50000 0.50000 0.69403 1.00000
  B1 B 0.00000 0.00000 0.76493 1.00000
  B2 B 0.50000 0.50000 0.26493 1.00000
  Mn1 Mn 0.00000 0.00000 0.32731 1.00000
  Mn2 Mn 0.50000 0.50000 0.82731 1.00000
  Au1 Au 0.00000 0.00000 0.57113 1.00000
  Au2 Au 0.50000 0.50000 0.07113 1.00000
  Pd1 Pd 0.00000 0.00000 0.93957 1.00000
  Pd2 Pd 0.50000 0.50000 0.43957 1.00000
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