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NaAc2BeO5

Alexandria ALEX

Alex-ID: agm005145657 · Space group: I4/mcm (#140)

Basic Information

Formula
NaAc2BeO5
Alex-ID
agm005145657
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
265.12
ų
Cell a
7.2985
Å
Cell b
7.2985
Å
Cell c
7.1698
Å
α angle
120.60
°
β angle
120.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc2BeO5
Na
2.00 · 11.1%
Ac
4.00 · 22.2%
Be
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-2.9836
eV/atom
Corrected total energy
-129.8113
eV
Raw total energy
-122.7884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
12.1834
Total magnetisation
2.1465
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

NaAcO2 AcO2 BeO

Computed at

2023-01-21 04:47:22.496678

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: agm005145657).

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 agm005145657
data_agm005145657
_cell_length_a     7.29848
_cell_length_b     7.29848
_cell_length_c     7.16981
_cell_angle_alpha  120.59546
_cell_angle_beta   120.59546
_cell_angle_gamma  90.00000
_cell_volume       265.12345
_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
  Na1 Na 0.25000 0.25000 0.50000 1.00000
  Na2 Na 0.75000 0.75000 0.50000 1.00000
  Ac1 Ac 0.18320 0.31680 0.00000 1.00000
  Ac2 Ac 0.68320 0.18320 0.00000 1.00000
  Ac3 Ac 0.31680 0.81680 1.00000 1.00000
  Ac4 Ac 0.81680 0.68320 0.00000 1.00000
  Be1 Be 0.25000 0.75000 0.50000 1.00000
  Be2 Be 0.75000 0.25000 0.50000 1.00000
  O1 O 0.02354 0.52354 0.29561 1.00000
  O2 O 0.72793 0.22793 0.70439 1.00000
  O3 O 0.97646 0.47646 0.70439 1.00000
  O4 O 0.22793 0.97646 0.70439 1.00000
  O5 O 0.47646 0.72793 0.70439 1.00000
  O6 O 0.77207 0.02354 0.29561 1.00000
  O7 O 0.52354 0.27207 0.29561 1.00000
  O8 O 0.27207 0.77207 0.29561 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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