CaSeO3
Alexandria ALEXAlex-ID: agm002171007 · Space group: P1 (#1)
Basic Information
Formula
CaSeO3
Alex-ID
agm002171007
Elements
3
Sites
90
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,542.54
ų
Cell a
10.3872
Å
Cell b
11.4141
Å
Cell c
14.0460
Å
α angle
77.62
°
β angle
84.36
°
γ angle
71.60
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaSeO3
Ca
18.00 · 20.0%
O
54.00 · 60.0%
Se
18.00 · 20.0%
Energy & Stability
Energy above hull
0.0048
eV/atom
Formation energy
-2.3099
eV/atom
Corrected total energy
-574.5053
eV
Raw total energy
-536.5816
eV
Electronic Structure
Indirect band gap
3.9929
eV
Direct band gap
3.9936
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3_432_spg1
Decomposition
CaSeO3
Computed at
2023-03-29 14:38:44.416792
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: agm002171007).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002171007
data_agm002171007
_cell_length_a 10.38717
_cell_length_b 11.41410
_cell_length_c 14.04600
_cell_angle_alpha 77.61839
_cell_angle_beta 84.36459
_cell_angle_gamma 71.59593
_cell_volume 1542.53631
_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 0.90010 0.37855 0.56211 1.00000
Ca2 Ca 0.40454 0.62170 0.07958 1.00000
Ca3 Ca 0.25245 0.41803 0.26697 1.00000
Ca4 Ca 0.73186 0.12232 0.75657 1.00000
Ca5 Ca 0.88705 0.96335 0.31635 1.00000
Ca6 Ca 0.05264 0.15396 0.39800 1.00000
Ca7 Ca 0.46054 0.05252 0.34877 1.00000
Ca8 Ca 0.06960 0.63638 0.42867 1.00000
Ca9 Ca 0.60742 0.36691 0.92864 1.00000
Ca10 Ca 0.42539 0.13408 0.07161 1.00000
Ca11 Ca 0.27900 0.87175 0.23798 1.00000
Ca12 Ca 0.92662 0.85571 0.60009 1.00000
Ca13 Ca 0.81984 0.02597 0.02384 1.00000
Ca14 Ca 0.76116 0.57321 0.74035 1.00000
Ca15 Ca 0.53359 0.94164 0.65055 1.00000
Ca16 Ca 0.18905 0.96813 0.97054 1.00000
Ca17 Ca 0.13174 0.04104 0.67166 1.00000
Ca18 Ca 0.58232 0.85900 0.92754 1.00000
O1 O 0.72543 0.76032 0.61303 1.00000
O2 O 0.68601 0.50381 0.59884 1.00000
O3 O 0.39050 0.49724 0.95669 1.00000
O4 O 0.43342 0.50992 0.24167 1.00000
O5 O 0.22411 0.51606 0.10469 1.00000
O6 O 0.48240 0.94290 0.22396 1.00000
O7 O 0.10884 0.22725 0.53389 1.00000
O8 O 0.53290 0.19631 0.89712 1.00000
O9 O 0.00909 0.10108 0.24574 1.00000
O10 O 0.86844 0.05991 0.45323 1.00000
O11 O 0.11613 0.95101 0.53800 1.00000
O12 O 0.08592 0.12346 0.81678 1.00000
O13 O 0.62278 0.48996 0.05426 1.00000
O14 O 0.71622 0.02811 0.61309 1.00000
O15 O 0.08443 0.65010 0.25848 1.00000
O16 O 0.63276 0.93853 0.06312 1.00000
O17 O 0.91216 0.34928 0.73701 1.00000
O18 O 0.28955 0.50814 0.40528 1.00000
O19 O 0.37170 0.05519 0.93684 1.00000
O20 O 0.57393 0.48464 0.77234 1.00000
O21 O 0.67108 0.09403 0.27496 1.00000
O22 O 0.31980 0.22795 0.40743 1.00000
O23 O 0.02635 0.50772 0.58449 1.00000
O24 O 0.34594 0.09921 0.59425 1.00000
O25 O 0.26192 0.31757 0.01287 1.00000
O26 O 0.05818 0.35222 0.29174 1.00000
O27 O 0.01673 0.89383 0.94083 1.00000
O28 O 0.95930 0.64462 0.72758 1.00000
O29 O 0.78510 0.47523 0.90318 1.00000
O30 O 0.97622 0.92276 0.74404 1.00000
O31 O 0.26819 0.98098 0.37873 1.00000
O32 O 0.57591 0.90965 0.47393 1.00000
O33 O 0.92143 0.87723 0.17342 1.00000
O34 O 0.81684 0.19533 0.87764 1.00000
O35 O 0.99606 0.10498 0.05081 1.00000
O36 O 0.22808 0.06802 0.12675 1.00000
O37 O 0.86312 0.17533 0.60175 1.00000
O38 O 0.32744 0.88506 0.73185 1.00000
O39 O 0.11703 0.83849 0.38610 1.00000
O40 O 0.77908 0.92824 0.87707 1.00000
O41 O 0.84824 0.32713 0.40368 1.00000
O42 O 0.92841 0.51910 0.40873 1.00000
O43 O 0.43391 0.23678 0.21057 1.00000
O44 O 0.74234 0.67588 0.99292 1.00000
O45 O 0.57063 0.75568 0.79152 1.00000
O46 O 0.63875 0.19676 0.08151 1.00000
O47 O 0.37207 0.79106 0.92525 1.00000
O48 O 0.19132 0.79840 0.12008 1.00000
O49 O 0.47378 0.79440 0.10943 1.00000
O50 O 0.85060 0.80441 0.44427 1.00000
O51 O 0.53146 0.04451 0.78118 1.00000
O52 O 0.12580 0.68875 0.58013 1.00000
O53 O 0.40911 0.69703 0.33954 1.00000
O54 O 0.58267 0.30429 0.67103 1.00000
Se1 Se 0.59375 0.83381 0.16192 1.00000
Se2 Se 0.60340 0.23604 0.19674 1.00000
Se3 Se 0.75450 0.14973 0.52728 1.00000
Se4 Se 0.41798 0.15729 0.83868 1.00000
Se5 Se 0.09722 0.56313 0.66460 1.00000
Se6 Se 0.23361 0.47588 0.99090 1.00000
Se7 Se 0.22719 0.85962 0.46342 1.00000
Se8 Se 0.06141 0.16538 0.13072 1.00000
Se9 Se 0.04691 0.74364 0.14627 1.00000
Se10 Se 0.27109 0.24516 0.52592 1.00000
Se11 Se 0.54675 0.46336 0.65835 1.00000
Se12 Se 0.89769 0.44420 0.32371 1.00000
Se13 Se 0.77639 0.51682 0.01630 1.00000
Se14 Se 0.43987 0.53797 0.35773 1.00000
Se15 Se 0.70323 0.76707 0.49144 1.00000
Se16 Se 0.40444 0.74764 0.81113 1.00000
Se17 Se 0.94650 0.83976 0.85952 1.00000
Se18 Se 0.95916 0.25315 0.84760 1.00000
