Ca14MnSb11
Alexandria ALEXAlex-ID: agm005267558 · Space group: I4_1/acd (#142)
Basic Information
Formula
Ca14MnSb11
Alex-ID
agm005267558
Elements
3
Sites
104
Space group
I4_1/acd (#142)
Crystal system
tetragonal
Volume
3,121.83
ų
Cell a
16.2325
Å
Cell b
16.2325
Å
Cell c
16.2325
Å
α angle
117.68
°
β angle
117.68
°
γ angle
94.06
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca14MnSb11
Ca
56.00 · 53.8%
Mn
4.00 · 3.8%
Sb
44.00 · 42.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9763
eV/atom
Corrected total energy
-431.7095
eV
Raw total energy
-431.7095
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
37.6105
Total magnetisation
16.1559
μB
Additional Information
Prototype ID
AB11C14_0_spg142
Decomposition
Ca14MnSb11
Computed at
2023-04-28 08:35:53.860911
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: agm005267558).
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 agm005267558
data_agm005267558
_cell_length_a 16.23253
_cell_length_b 16.23253
_cell_length_c 16.23253
_cell_angle_alpha 117.68385
_cell_angle_beta 117.68385
_cell_angle_gamma 94.06081
_cell_volume 3121.82888
_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 0.74579 0.52691 0.86693 1.00000
Ca2 Ca 0.24579 0.37886 0.21888 1.00000
Ca3 Ca 0.77691 0.49579 0.36693 1.00000
Ca4 Ca 0.27691 0.90998 0.28112 1.00000
Ca5 Ca 0.00421 0.72309 0.63307 1.00000
Ca6 Ca 0.50421 0.87114 0.28112 1.00000
Ca7 Ca 0.97309 0.75421 0.13307 1.00000
Ca8 Ca 0.47309 0.34002 0.21888 1.00000
Ca9 Ca 0.15998 0.02691 0.78112 1.00000
Ca10 Ca 0.65998 0.87886 0.13307 1.00000
Ca11 Ca 0.62886 0.99579 0.71888 1.00000
Ca12 Ca 0.12886 0.40998 0.63307 1.00000
Ca13 Ca 0.59002 0.22309 0.71888 1.00000
Ca14 Ca 0.09002 0.37114 0.36693 1.00000
Ca15 Ca 0.12114 0.25421 0.78112 1.00000
Ca16 Ca 0.62114 0.84002 0.86693 1.00000
Ca17 Ca 0.89467 0.99883 0.14828 1.00000
Ca18 Ca 0.39467 0.24639 0.89583 1.00000
Ca19 Ca 0.24883 0.64467 0.64828 1.00000
Ca20 Ca 0.74883 0.10056 0.60417 1.00000
Ca21 Ca 0.85533 0.25117 0.35172 1.00000
Ca22 Ca 0.35533 0.00361 0.60417 1.00000
Ca23 Ca 0.50117 0.60533 0.85172 1.00000
Ca24 Ca 0.00117 0.14944 0.89583 1.00000
Ca25 Ca 0.35056 0.49883 0.10417 1.00000
Ca26 Ca 0.85056 0.74639 0.85172 1.00000
Ca27 Ca 0.49639 0.14467 0.39583 1.00000
Ca28 Ca 0.99639 0.60056 0.35172 1.00000
Ca29 Ca 0.39944 0.75117 0.39583 1.00000
Ca30 Ca 0.89944 0.50361 0.64828 1.00000
Ca31 Ca 0.25361 0.10533 0.10417 1.00000
Ca32 Ca 0.75361 0.64944 0.14828 1.00000
Ca33 Ca 0.98063 0.37500 0.10563 1.00000
Ca34 Ca 0.48063 0.37500 0.60563 1.00000
Ca35 Ca 0.62500 0.73063 0.60563 1.00000
Ca36 Ca 0.12500 0.51937 0.89437 1.00000
Ca37 Ca 0.76937 0.87500 0.39437 1.00000
Ca38 Ca 0.26937 0.87500 0.89437 1.00000
Ca39 Ca 0.62500 0.23063 0.10563 1.00000
Ca40 Ca 0.12500 0.01937 0.39437 1.00000
Ca41 Ca 0.12313 0.60235 0.15961 1.00000
Ca42 Ca 0.62313 0.46352 0.52078 1.00000
Ca43 Ca 0.85235 0.87313 0.65961 1.00000
Ca44 Ca 0.35235 0.69274 0.97922 1.00000
Ca45 Ca 0.62687 0.64765 0.34039 1.00000
Ca46 Ca 0.12687 0.78648 0.97922 1.00000
Ca47 Ca 0.89765 0.37687 0.84039 1.00000
Ca48 Ca 0.39765 0.55726 0.52078 1.00000
Ca49 Ca 0.94274 0.10235 0.47922 1.00000
Ca50 Ca 0.44274 0.96352 0.84039 1.00000
Ca51 Ca 0.71352 0.37313 0.02078 1.00000
Ca52 Ca 0.21352 0.19274 0.34039 1.00000
Ca53 Ca 0.80726 0.14765 0.02078 1.00000
Ca54 Ca 0.30726 0.28648 0.65961 1.00000
Ca55 Ca 0.03648 0.87687 0.47922 1.00000
Ca56 Ca 0.53648 0.05726 0.15961 1.00000
Mn1 Mn 0.50000 0.50000 0.00000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
Mn3 Mn 0.75000 0.25000 0.50000 1.00000
Mn4 Mn 0.25000 0.75000 0.50000 1.00000
Sb1 Sb 0.88523 0.88523 0.27046 1.00000
Sb2 Sb 0.38523 0.11477 0.00000 1.00000
Sb3 Sb 0.13523 0.63523 0.77046 1.00000
Sb4 Sb 0.63523 0.86477 0.50000 1.00000
Sb5 Sb 0.86477 0.36477 0.22954 1.00000
Sb6 Sb 0.36477 0.13523 0.50000 1.00000
Sb7 Sb 0.61477 0.61477 0.72954 1.00000
Sb8 Sb 0.11477 0.38523 0.00000 1.00000
Sb9 Sb 0.17372 0.81686 0.36591 1.00000
Sb10 Sb 0.67372 0.30780 0.35686 1.00000
Sb11 Sb 0.06686 0.92372 0.86591 1.00000
Sb12 Sb 0.56686 0.70094 0.14314 1.00000
Sb13 Sb 0.57628 0.43314 0.13409 1.00000
Sb14 Sb 0.07628 0.94220 0.14314 1.00000
Sb15 Sb 0.68314 0.32628 0.63409 1.00000
Sb16 Sb 0.18314 0.54906 0.35686 1.00000
Sb17 Sb 0.95094 0.31686 0.64314 1.00000
Sb18 Sb 0.45094 0.80780 0.63409 1.00000
Sb19 Sb 0.55780 0.42372 0.85686 1.00000
Sb20 Sb 0.05780 0.20094 0.13409 1.00000
Sb21 Sb 0.79906 0.93314 0.85686 1.00000
Sb22 Sb 0.29906 0.44220 0.86591 1.00000
Sb23 Sb 0.19220 0.82628 0.64314 1.00000
Sb24 Sb 0.69220 0.04906 0.36591 1.00000
Sb25 Sb 0.95825 0.60370 0.90611 1.00000
Sb26 Sb 0.45825 0.55214 0.35455 1.00000
Sb27 Sb 0.85370 0.70825 0.40611 1.00000
Sb28 Sb 0.35370 0.94759 0.14545 1.00000
Sb29 Sb 0.79175 0.64630 0.59389 1.00000
Sb30 Sb 0.29175 0.69786 0.14545 1.00000
Sb31 Sb 0.89630 0.54175 0.09389 1.00000
Sb32 Sb 0.39630 0.30241 0.35455 1.00000
Sb33 Sb 0.19759 0.10370 0.64545 1.00000
Sb34 Sb 0.69759 0.05214 0.09389 1.00000
Sb35 Sb 0.80214 0.20825 0.85455 1.00000
Sb36 Sb 0.30214 0.44759 0.59389 1.00000
Sb37 Sb 0.55241 0.14630 0.85455 1.00000
Sb38 Sb 0.05241 0.19786 0.40611 1.00000
Sb39 Sb 0.94786 0.04175 0.64545 1.00000
Sb40 Sb 0.44786 0.80241 0.90611 1.00000
Sb41 Sb 0.75000 0.75000 0.00000 1.00000
Sb42 Sb 0.25000 0.25000 0.00000 1.00000
Sb43 Sb 0.00000 0.50000 0.50000 1.00000
Sb44 Sb 0.50000 0.00000 0.50000 1.00000
