Er(PO3)3
Alexandria ALEXAlex-ID: agm005257953 · Space group: P2_1/c (#14)
Basic Information
Formula
Er(PO3)3
Alex-ID
agm005257953
Elements
3
Sites
156
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,345.61
ų
Cell a
20.3011
Å
Cell b
10.1887
Å
Cell c
11.4448
Å
α angle
82.24
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Er(PO3)3
Er
12.00 · 7.7%
P
36.00 · 23.1%
O
108.00 · 69.2%
Energy & Stability
Energy above hull
0.0095
eV/atom
Formation energy
-3.0254
eV/atom
Corrected total energy
-1,256.9646
eV
Raw total energy
-1,181.1172
eV
Electronic Structure
Indirect band gap
5.6839
eV
Direct band gap
5.6839
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C9_42_spg14
Decomposition
Er(PO3)3
Computed at
2023-05-05 08:10:41.137071
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: agm005257953).
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 agm005257953
data_agm005257953
_cell_length_a 20.30106
_cell_length_b 10.18871
_cell_length_c 11.44480
_cell_angle_alpha 82.24450
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2345.60760
_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
Er1 Er 0.17550 0.52358 0.50218 1.00000
Er2 Er 0.67550 0.97642 0.49782 1.00000
Er3 Er 0.82450 0.47642 0.49782 1.00000
Er4 Er 0.32450 0.02358 0.50218 1.00000
Er5 Er 0.65647 0.98454 0.99974 1.00000
Er6 Er 0.15647 0.51546 0.00026 1.00000
Er7 Er 0.34353 0.01546 0.00026 1.00000
Er8 Er 0.84353 0.48454 0.99974 1.00000
Er9 Er 0.00000 0.00000 0.50000 1.00000
Er10 Er 0.50000 0.50000 0.50000 1.00000
Er11 Er 0.00000 0.00000 0.00000 1.00000
Er12 Er 0.50000 0.50000 0.00000 1.00000
P1 P 0.55351 0.97260 0.26608 1.00000
P2 P 0.05351 0.52740 0.73392 1.00000
P3 P 0.44649 0.02740 0.73392 1.00000
P4 P 0.94649 0.47260 0.26608 1.00000
P5 P 0.54273 0.81840 0.82596 1.00000
P6 P 0.04273 0.68160 0.17404 1.00000
P7 P 0.45727 0.18160 0.17404 1.00000
P8 P 0.95727 0.31840 0.82596 1.00000
P9 P 0.37650 0.32182 0.34819 1.00000
P10 P 0.87650 0.17818 0.65181 1.00000
P11 P 0.62350 0.67818 0.65181 1.00000
P12 P 0.12350 0.82182 0.34819 1.00000
P13 P 0.27309 0.50701 0.23964 1.00000
P14 P 0.77309 0.99299 0.76036 1.00000
P15 P 0.72691 0.49299 0.76036 1.00000
P16 P 0.22691 0.00701 0.23964 1.00000
P17 P 0.11681 0.19174 0.14763 1.00000
P18 P 0.61681 0.30826 0.85237 1.00000
P19 P 0.88319 0.80826 0.85237 1.00000
P20 P 0.38319 0.69174 0.14763 1.00000
P21 P 0.06264 0.31011 0.36062 1.00000
P22 P 0.56264 0.18989 0.63938 1.00000
P23 P 0.93736 0.68989 0.63938 1.00000
P24 P 0.43736 0.81011 0.36062 1.00000
P25 P 0.20990 0.19579 0.67177 1.00000
P26 P 0.70990 0.30421 0.32823 1.00000
P27 P 0.79010 0.80421 0.32823 1.00000
P28 P 0.29010 0.69579 0.67177 1.00000
P29 P 0.77937 0.17801 0.13537 1.00000
P30 P 0.27937 0.32199 0.86463 1.00000
P31 P 0.22063 0.82199 0.86463 1.00000
P32 P 0.72063 0.67801 0.13537 1.00000
P33 P 0.88979 0.01832 0.24759 1.00000
P34 P 0.38979 0.48168 0.75241 1.00000
P35 P 0.11021 0.98168 0.75241 1.00000
P36 P 0.61021 0.51832 0.24759 1.00000
O1 O 0.58997 0.95973 0.38044 1.00000
O2 O 0.08997 0.54027 0.61956 1.00000
O3 O 0.41003 0.04027 0.61956 1.00000
O4 O 0.91003 0.45973 0.38044 1.00000
O5 O 0.59149 0.96208 0.15564 1.00000
O6 O 0.09149 0.53792 0.84436 1.00000
O7 O 0.40851 0.03792 0.84436 1.00000
O8 O 0.90851 0.46208 0.15564 1.00000
O9 O 0.51770 0.69388 0.89549 1.00000
O10 O 0.01770 0.80612 0.10451 1.00000
O11 O 0.48230 0.30612 0.10451 1.00000
O12 O 0.98230 0.19388 0.89549 1.00000
O13 O 0.57610 0.91818 0.89034 1.00000
O14 O 0.07610 0.58182 0.10966 1.00000
O15 O 0.42390 0.08182 0.10966 1.00000
O16 O 0.92390 0.41818 0.89034 1.00000
O17 O 0.42541 0.42077 0.38137 1.00000
O18 O 0.92541 0.07923 0.61863 1.00000
O19 O 0.57459 0.57923 0.61863 1.00000
O20 O 0.07459 0.92077 0.38137 1.00000
O21 O 0.33829 0.24120 0.44440 1.00000
O22 O 0.83829 0.25880 0.55560 1.00000
O23 O 0.66171 0.75880 0.55560 1.00000
O24 O 0.16171 0.74120 0.44440 1.00000
O25 O 0.25448 0.53387 0.36132 1.00000
O26 O 0.75448 0.96613 0.63868 1.00000
O27 O 0.74552 0.46613 0.63868 1.00000
O28 O 0.24552 0.03387 0.36132 1.00000
O29 O 0.21880 0.47425 0.16025 1.00000
O30 O 0.71880 0.02575 0.83975 1.00000
O31 O 0.78120 0.52575 0.83975 1.00000
O32 O 0.28120 0.97425 0.16025 1.00000
O33 O 0.06801 0.08808 0.12373 1.00000
O34 O 0.56801 0.41192 0.87627 1.00000
O35 O 0.93199 0.91192 0.87627 1.00000
O36 O 0.43199 0.58808 0.12373 1.00000
O37 O 0.12134 0.31092 0.05594 1.00000
O38 O 0.62134 0.18908 0.94406 1.00000
O39 O 0.87866 0.68908 0.94406 1.00000
O40 O 0.37866 0.81092 0.05594 1.00000
O41 O 0.10190 0.42413 0.39386 1.00000
O42 O 0.60190 0.07587 0.60614 1.00000
O43 O 0.89810 0.57587 0.60614 1.00000
O44 O 0.39810 0.92413 0.39386 1.00000
O45 O 0.03732 0.20840 0.45737 1.00000
O46 O 0.53732 0.29160 0.54263 1.00000
O47 O 0.96268 0.79160 0.54263 1.00000
O48 O 0.46268 0.70840 0.45737 1.00000
O49 O 0.48386 0.88708 0.74594 1.00000
O50 O 0.98386 0.61292 0.25406 1.00000
O51 O 0.51614 0.11292 0.25406 1.00000
O52 O 0.01614 0.38708 0.74594 1.00000
O53 O 0.59111 0.78557 0.72378 1.00000
O54 O 0.09111 0.71443 0.27622 1.00000
O55 O 0.40889 0.21443 0.27622 1.00000
O56 O 0.90889 0.28557 0.72378 1.00000
O57 O 0.32717 0.39114 0.24760 1.00000
O58 O 0.82717 0.10886 0.75240 1.00000
O59 O 0.67283 0.60886 0.75240 1.00000
O60 O 0.17283 0.89114 0.24760 1.00000
O61 O 0.18947 0.13089 0.16615 1.00000
O62 O 0.68947 0.36911 0.83385 1.00000
O63 O 0.81053 0.86911 0.83385 1.00000
O64 O 0.31053 0.63089 0.16615 1.00000
O65 O 0.10648 0.23252 0.27638 1.00000
O66 O 0.60648 0.26748 0.72362 1.00000
O67 O 0.89352 0.76748 0.72362 1.00000
O68 O 0.39352 0.73252 0.27638 1.00000
O69 O 0.49605 0.86333 0.27167 1.00000
O70 O 0.99605 0.63667 0.72833 1.00000
O71 O 0.50395 0.13667 0.72833 1.00000
O72 O 0.00395 0.36333 0.27167 1.00000
O73 O 0.19581 0.32065 0.59087 1.00000
O74 O 0.69581 0.17935 0.40913 1.00000
O75 O 0.80419 0.67935 0.40913 1.00000
O76 O 0.30419 0.82065 0.59087 1.00000
O77 O 0.25655 0.09747 0.63088 1.00000
O78 O 0.75655 0.40253 0.36912 1.00000
O79 O 0.74345 0.90253 0.36912 1.00000
O80 O 0.24345 0.59747 0.63088 1.00000
O81 O 0.74026 0.06658 0.09676 1.00000
O82 O 0.24026 0.43342 0.90324 1.00000
O83 O 0.25974 0.93342 0.90324 1.00000
O84 O 0.75974 0.56658 0.09676 1.00000
O85 O 0.81470 0.27067 0.04291 1.00000
O86 O 0.31470 0.22933 0.95709 1.00000
O87 O 0.18530 0.72933 0.95709 1.00000
O88 O 0.68530 0.77067 0.04291 1.00000
O89 O 0.93372 0.04867 0.34554 1.00000
O90 O 0.43372 0.45133 0.65446 1.00000
O91 O 0.06628 0.95133 0.65446 1.00000
O92 O 0.56628 0.54867 0.34554 1.00000
O93 O 0.91768 0.01892 0.12634 1.00000
O94 O 0.41768 0.48108 0.87366 1.00000
O95 O 0.08232 0.98108 0.87366 1.00000
O96 O 0.58232 0.51892 0.12634 1.00000
O97 O 0.23213 0.23111 0.79808 1.00000
O98 O 0.73213 0.26889 0.20192 1.00000
O99 O 0.76787 0.76889 0.20192 1.00000
O100 O 0.26787 0.73111 0.79808 1.00000
O101 O 0.82888 0.12080 0.24090 1.00000
O102 O 0.32888 0.37920 0.75910 1.00000
O103 O 0.17112 0.87920 0.75910 1.00000
O104 O 0.67112 0.62080 0.24090 1.00000
O105 O 0.14139 0.12550 0.70986 1.00000
O106 O 0.64139 0.37450 0.29014 1.00000
O107 O 0.85861 0.87450 0.29014 1.00000
O108 O 0.35861 0.62550 0.70986 1.00000
