Navigation

HEAS Data Platform · Materials Science Database

Ce4Si4N7ClO3

Alexandria ALEX

Alex-ID: agm006226271 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
Ce4Si4N7ClO3
Alex-ID
agm006226271
Elements
5
Sites
76
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,152.20
ų
Cell a
10.5801
Å
Cell b
10.3964
Å
Cell c
10.4750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Si4N7ClO3
Ce
16.00 · 21.1%
Si
16.00 · 21.1%
N
28.00 · 36.8%
Cl
4.00 · 5.3%
O
12.00 · 15.8%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-2.1381
eV/atom
Corrected total energy
-631.3878
eV
Raw total energy
-622.9604
eV

Electronic Structure

Indirect band gap
0.0357
eV
Direct band gap
0.0357
eV
DOS at Fermi level
111.6760
Total magnetisation
7.0573
μB

Additional Information

Prototype ID

AB3C4D4E7_0_spg19

Decomposition

Ce7O12 Ce3Si6N11 CeClO CeSi2 Si3N4

Computed at

2024-11-01 04:55:17

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: agm006226271).

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 agm006226271
data_agm006226271
_cell_length_a     10.58010
_cell_length_b     10.39642
_cell_length_c     10.47498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1152.19655
_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
  Ce1 Ce 0.04296 0.81432 0.68815 1.00000
  Ce2 Ce 0.10022 0.10512 0.10631 1.00000
  Ce3 Ce 0.17984 0.19431 0.44806 1.00000
  Ce4 Ce 0.18847 0.45395 0.18591 1.00000
  Ce5 Ce 0.31153 0.54605 0.68591 1.00000
  Ce6 Ce 0.32016 0.80569 0.94806 1.00000
  Ce7 Ce 0.39978 0.89488 0.60631 1.00000
  Ce8 Ce 0.45704 0.18568 0.18815 1.00000
  Ce9 Ce 0.54296 0.68568 0.31185 1.00000
  Ce10 Ce 0.60022 0.39488 0.89369 1.00000
  Ce11 Ce 0.67984 0.30569 0.55194 1.00000
  Ce12 Ce 0.68847 0.04605 0.81409 1.00000
  Ce13 Ce 0.81153 0.95395 0.31409 1.00000
  Ce14 Ce 0.82016 0.69431 0.05194 1.00000
  Ce15 Ce 0.89978 0.60512 0.39369 1.00000
  Ce16 Ce 0.95704 0.31432 0.81185 1.00000
  Si1 Si 0.07102 0.57159 0.92864 1.00000
  Si2 Si 0.07739 0.74623 0.19645 1.00000
  Si3 Si 0.19519 0.08136 0.74107 1.00000
  Si4 Si 0.24421 0.30431 0.91756 1.00000
  Si5 Si 0.25579 0.69569 0.41756 1.00000
  Si6 Si 0.30481 0.91864 0.24107 1.00000
  Si7 Si 0.42261 0.25377 0.69645 1.00000
  Si8 Si 0.42898 0.42841 0.42864 1.00000
  Si9 Si 0.57102 0.92841 0.07136 1.00000
  Si10 Si 0.57739 0.75377 0.80355 1.00000
  Si11 Si 0.69519 0.41864 0.25893 1.00000
  Si12 Si 0.74421 0.19569 0.08244 1.00000
  Si13 Si 0.75579 0.80431 0.58244 1.00000
  Si14 Si 0.80481 0.58136 0.75893 1.00000
  Si15 Si 0.92261 0.24623 0.30355 1.00000
  Si16 Si 0.92898 0.07159 0.57136 1.00000
  N1 N 0.05485 0.63301 0.07787 1.00000
  N2 N 0.07464 0.28837 0.25997 1.00000
  N3 N 0.07652 0.05194 0.63410 1.00000
  N4 N 0.13174 0.64991 0.32329 1.00000
  N5 N 0.13425 0.42158 0.94476 1.00000
  N6 N 0.15149 0.17512 0.86880 1.00000
  N7 N 0.17801 0.86874 0.14932 1.00000
  N8 N 0.32199 0.13126 0.64932 1.00000
  N9 N 0.34851 0.82488 0.36880 1.00000
  N10 N 0.36575 0.57842 0.44476 1.00000
  N11 N 0.36826 0.35009 0.82329 1.00000
  N12 N 0.42348 0.94806 0.13410 1.00000
  N13 N 0.42536 0.71163 0.75997 1.00000
  N14 N 0.44515 0.36699 0.57787 1.00000
  N15 N 0.55485 0.86699 0.92213 1.00000
  N16 N 0.57464 0.21163 0.74003 1.00000
  N17 N 0.57652 0.44806 0.36590 1.00000
  N18 N 0.63174 0.85009 0.67671 1.00000
  N19 N 0.63425 0.07842 0.05524 1.00000
  N20 N 0.65149 0.32488 0.13120 1.00000
  N21 N 0.67801 0.63126 0.85068 1.00000
  N22 N 0.82199 0.36874 0.35068 1.00000
  N23 N 0.84851 0.67512 0.63120 1.00000
  N24 N 0.86575 0.92158 0.55524 1.00000
  N25 N 0.86826 0.14991 0.17671 1.00000
  N26 N 0.92348 0.55194 0.86590 1.00000
  N27 N 0.92536 0.78837 0.24003 1.00000
  N28 N 0.94515 0.13301 0.42213 1.00000
  Cl1 Cl 0.07276 0.42614 0.57758 1.00000
  Cl2 Cl 0.42724 0.57386 0.07758 1.00000
  Cl3 Cl 0.57276 0.07386 0.42242 1.00000
  Cl4 Cl 0.92724 0.92614 0.92242 1.00000
  O1 O 0.16067 0.66552 0.83528 1.00000
  O2 O 0.20994 0.73857 0.56619 1.00000
  O3 O 0.23683 0.93091 0.78579 1.00000
  O4 O 0.26317 0.06909 0.28579 1.00000
  O5 O 0.29006 0.26143 0.06619 1.00000
  O6 O 0.33933 0.33448 0.33528 1.00000
  O7 O 0.66067 0.83448 0.16472 1.00000
  O8 O 0.70994 0.76143 0.43381 1.00000
  O9 O 0.73683 0.56909 0.21421 1.00000
  O10 O 0.76317 0.43091 0.71421 1.00000
  O11 O 0.79006 0.23857 0.93381 1.00000
  O12 O 0.83933 0.16552 0.66472 1.00000
Get direct link