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MgP4(Br3O)4

Alexandria ALEX

Alex-ID: agm005271126 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgP4(Br3O)4
Alex-ID
agm005271126
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
844.61
ų
Cell a
7.5758
Å
Cell b
9.9200
Å
Cell c
11.6446
Å
α angle
88.83
°
β angle
80.78
°
γ angle
77.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgP4(Br3O)4
Mg
1.00 · 4.8%
P
4.00 · 19.0%
Br
12.00 · 57.1%
O
4.00 · 19.0%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-0.9936
eV/atom
Corrected total energy
-84.0077
eV
Raw total energy
-81.1986
eV

Electronic Structure

Indirect band gap
2.0527
eV
Direct band gap
2.0818
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D12_97_spg1

Decomposition

MgBr2 Mg(PO3)2 PBr5 PBr3

Computed at

2023-05-09 04:09:17.608885

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: agm005271126).

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 agm005271126
data_agm005271126
_cell_length_a     7.57580
_cell_length_b     9.91998
_cell_length_c     11.64457
_cell_angle_alpha  88.82858
_cell_angle_beta   80.77809
_cell_angle_gamma  77.92541
_cell_volume       844.61101
_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
  Mg1 Mg 0.13068 0.01917 0.59530 1.00000
  P1 P 0.52256 0.71678 0.70414 1.00000
  P2 P 0.35930 0.27243 0.33678 1.00000
  P3 P 0.19450 0.20591 0.82235 1.00000
  P4 P 0.94494 0.77364 0.17490 1.00000
  Br1 Br 0.28138 0.49573 0.36166 1.00000
  Br2 Br 0.10428 0.73600 0.99907 1.00000
  Br3 Br 0.79106 0.60629 0.20086 1.00000
  Br4 Br 0.36045 0.08943 0.94209 1.00000
  Br5 Br 0.73184 0.54055 0.59989 1.00000
  Br6 Br 0.09400 0.20230 0.41053 1.00000
  Br7 Br 0.54565 0.18963 0.45969 1.00000
  Br8 Br 0.28305 0.39951 0.78995 1.00000
  Br9 Br 0.91497 0.25498 0.91691 1.00000
  Br10 Br 0.80501 0.02506 0.63391 1.00000
  Br11 Br 0.73276 0.96024 0.16203 1.00000
  Br12 Br 0.37094 0.81940 0.51505 1.00000
  O1 O 0.42219 0.22570 0.21463 1.00000
  O2 O 0.20641 0.12376 0.71371 1.00000
  O3 O 0.37706 0.65400 0.77403 1.00000
  O4 O 0.05615 0.78312 0.26627 1.00000
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