Navigation

HEAS Data Platform · Materials Science Database

Ac5Ge2PO

Alexandria ALEX

Alex-ID: agm005149189 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac5Ge2PO
Alex-ID
agm005149189
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
564.25
ų
Cell a
4.5025
Å
Cell b
9.6726
Å
Cell c
13.3222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Ge2PO
Ac
10.00 · 55.6%
Ge
4.00 · 22.2%
P
2.00 · 11.1%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-1.3228
eV/atom
Corrected total energy
-104.1005
eV
Raw total energy
-102.6959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
13.5302
Total magnetisation
1.6769
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Ac2O3 Ac Ac7GeP5 Ac4Ge3

Computed at

2023-01-17 20:00:20.145658

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: agm005149189).

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 agm005149189
data_agm005149189
_cell_length_a     4.50245
_cell_length_b     9.67257
_cell_length_c     13.32215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.45863
_cell_volume       564.25074
_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
  Ac1 Ac 0.36148 0.72296 0.00851 1.00000
  Ac2 Ac 0.69279 0.38558 0.85510 1.00000
  Ac3 Ac 0.49373 0.98747 0.78173 1.00000
  Ac4 Ac 0.29731 0.59463 0.66697 1.00000
  Ac5 Ac 0.96286 0.92572 0.52348 1.00000
  Ac6 Ac 0.63852 0.27704 0.50851 1.00000
  Ac7 Ac 0.30721 0.61442 0.35510 1.00000
  Ac8 Ac 0.50627 0.01253 0.28173 1.00000
  Ac9 Ac 0.70269 0.40537 0.16697 1.00000
  Ac10 Ac 0.03714 0.07428 0.02348 1.00000
  Ge1 Ge 0.86656 0.73312 0.82024 1.00000
  Ge2 Ge 0.11179 0.22358 0.69419 1.00000
  Ge3 Ge 0.13344 0.26688 0.32024 1.00000
  Ge4 Ge 0.88821 0.77642 0.19419 1.00000
  P1 P 0.80068 0.60137 0.50902 1.00000
  P2 P 0.19932 0.39863 0.00902 1.00000
  O1 O 0.50060 0.00120 0.96474 1.00000
  O2 O 0.49940 0.99880 0.46474 1.00000
Get direct link