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Ca2UVN5

Alexandria ALEX

Alex-ID: agm005164103 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ca2UVN5
Alex-ID
agm005164103
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
248.58
ų
Cell a
3.4023
Å
Cell b
7.1486
Å
Cell c
10.5230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2UVN5
Ca
4.00 · 22.2%
U
2.00 · 11.1%
V
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-1.3871
eV/atom
Corrected total energy
-153.3134
eV
Raw total energy
-153.3134
eV

Electronic Structure

Indirect band gap
1.4431
eV
Direct band gap
1.4670
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Ca2VN3 UN2

Computed at

2023-01-16 16:19:29.547285

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: agm005164103).

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 agm005164103
data_agm005164103
_cell_length_a     3.40227
_cell_length_b     7.14862
_cell_length_c     10.52296
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.76657
_cell_volume       248.58248
_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
  Ca1 Ca 0.86668 0.73335 0.79767 1.00000
  Ca2 Ca 0.10216 0.20432 0.69363 1.00000
  Ca3 Ca 0.13332 0.26665 0.29767 1.00000
  Ca4 Ca 0.89784 0.79568 0.19363 1.00000
  U1 U 0.78585 0.57170 0.51319 1.00000
  U2 U 0.21415 0.42830 0.01319 1.00000
  V1 V 0.50469 0.00938 0.96101 1.00000
  V2 V 0.49531 0.99062 0.46101 1.00000
  N1 N 0.37722 0.75444 0.00626 1.00000
  N2 N 0.70434 0.40868 0.89243 1.00000
  N3 N 0.49793 0.99586 0.79751 1.00000
  N4 N 0.28303 0.56605 0.64025 1.00000
  N5 N 0.95052 0.90104 0.52202 1.00000
  N6 N 0.62278 0.24556 0.50626 1.00000
  N7 N 0.29566 0.59132 0.39243 1.00000
  N8 N 0.50207 0.00414 0.29751 1.00000
  N9 N 0.71697 0.43395 0.14025 1.00000
  N10 N 0.04948 0.09896 0.02202 1.00000
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