Ca14MnAs11
Alexandria ALEXAlex-ID: agm005278739 · Space group: Iba2 (#45)
Basic Information
Formula
Ca14MnAs11
Alex-ID
agm005278739
Elements
3
Sites
104
Space group
Iba2 (#45)
Crystal system
orthorhombic
Volume
2,606.33
ų
Cell a
15.3104
Å
Cell b
15.3104
Å
Cell c
15.3104
Å
α angle
118.09
°
β angle
118.08
°
γ angle
93.35
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca14MnAs11
Ca
56.00 · 53.8%
Mn
4.00 · 3.8%
As
44.00 · 42.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.1329
eV/atom
Corrected total energy
-471.1941
eV
Raw total energy
-471.1941
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
25.9489
Total magnetisation
15.6509
μB
Additional Information
Prototype ID
AB11C14_0_spg142
Decomposition
Ca14MnAs11
Computed at
2023-04-28 09:22:24.278353
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: agm005278739).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005278739
data_agm005278739
_cell_length_a 15.31042
_cell_length_b 15.31042
_cell_length_c 15.31042
_cell_angle_alpha 118.08771
_cell_angle_beta 118.08481
_cell_angle_gamma 93.34794
_cell_volume 2606.33110
_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 0.14622 0.74958 0.39735 1.00000
Ca2 Ca 0.87810 0.74618 0.28187 1.00000
Ca3 Ca 0.65059 0.78414 0.27883 1.00000
Ca4 Ca 0.00029 0.52280 0.33808 1.00000
Ca5 Ca 0.12267 0.97181 0.60405 1.00000
Ca6 Ca 0.15328 0.37202 0.36820 1.00000
Ca7 Ca 0.23115 0.12812 0.34930 1.00000
Ca8 Ca 0.77882 0.62812 0.39697 1.00000
Ca9 Ca 0.22690 0.75137 0.66454 1.00000
Ca10 Ca 0.50000 0.89752 0.39752 1.00000
Ca11 Ca 0.00382 0.87202 0.71874 1.00000
Ca12 Ca 0.73088 0.88253 0.60512 1.00000
Ca13 Ca 0.00000 0.60352 0.60352 1.00000
Ca14 Ca 0.31144 0.97730 0.47555 1.00000
Ca15 Ca 0.99971 0.33779 0.52250 1.00000
Ca16 Ca 0.41313 0.74998 0.47756 1.00000
Ca17 Ca 0.77310 0.43764 0.52447 1.00000
Ca18 Ca 0.36776 0.47181 0.34915 1.00000
Ca19 Ca 0.22118 0.61815 0.84930 1.00000
Ca20 Ca 0.86785 0.01937 0.39592 1.00000
Ca21 Ca 0.58687 0.06442 0.33685 1.00000
Ca22 Ca 0.46431 0.24618 0.36808 1.00000
Ca23 Ca 0.81529 0.83779 0.83808 1.00000
Ca24 Ca 0.99618 0.71492 0.86820 1.00000
Ca25 Ca 0.85378 0.25113 0.60336 1.00000
Ca26 Ca 0.53569 0.90377 0.78187 1.00000
Ca27 Ca 0.62345 0.51937 0.65153 1.00000
Ca28 Ca 0.12190 0.40377 0.86808 1.00000
Ca29 Ca 0.37814 0.59992 0.63345 1.00000
Ca30 Ca 0.87733 0.48139 0.84915 1.00000
Ca31 Ca 0.96648 0.09992 0.72178 1.00000
Ca32 Ca 0.64778 0.75113 0.89735 1.00000
Ca33 Ca 0.50531 0.28414 0.63355 1.00000
Ca34 Ca 0.68856 0.16411 0.66586 1.00000
Ca35 Ca 0.03352 0.75530 0.13345 1.00000
Ca36 Ca 0.91317 0.93764 0.16454 1.00000
Ca37 Ca 0.63224 0.98139 0.10405 1.00000
Ca38 Ca 0.27742 0.38253 0.65165 1.00000
Ca39 Ca 0.13215 0.52808 0.15153 1.00000
Ca40 Ca 0.72757 0.56442 0.97756 1.00000
Ca41 Ca 0.08683 0.25137 0.02447 1.00000
Ca42 Ca 0.49825 0.66411 0.97555 1.00000
Ca43 Ca 0.18471 0.02280 0.02250 1.00000
Ca44 Ca 0.50000 0.39752 0.89752 1.00000
Ca45 Ca 0.76885 0.11815 0.89697 1.00000
Ca46 Ca 0.49469 0.12824 0.77883 1.00000
Ca47 Ca 0.00000 0.10352 0.10352 1.00000
Ca48 Ca 0.27243 0.24998 0.83685 1.00000
Ca49 Ca 0.72258 0.37424 0.10512 1.00000
Ca50 Ca 0.26912 0.87424 0.15165 1.00000
Ca51 Ca 0.34941 0.62824 0.13355 1.00000
Ca52 Ca 0.37655 0.02808 0.89592 1.00000
Ca53 Ca 0.50175 0.47730 0.16586 1.00000
Ca54 Ca 0.84672 0.21492 0.21874 1.00000
Ca55 Ca 0.62186 0.25530 0.22178 1.00000
Ca56 Ca 0.35222 0.24958 0.10336 1.00000
Mn1 Mn 0.62517 0.62560 0.50079 1.00000
Mn2 Mn 0.12481 0.12560 0.50043 1.00000
Mn3 Mn 0.87519 0.37562 0.00079 1.00000
Mn4 Mn 0.37483 0.87562 0.00043 1.00000
As1 As 0.06545 0.92612 0.36870 1.00000
As2 As 0.22938 0.58308 0.40538 1.00000
As3 As 0.00925 0.74103 0.50041 1.00000
As4 As 0.87176 0.87860 0.50036 1.00000
As5 As 0.83306 0.42787 0.35470 1.00000
As6 As 0.05208 0.18453 0.36010 1.00000
As7 As 0.55213 0.69296 0.36889 1.00000
As8 As 0.25772 0.75815 0.26600 1.00000
As9 As 0.16694 0.52164 0.59482 1.00000
As10 As 0.55742 0.42612 0.36068 1.00000
As11 As 0.77062 0.17600 0.35370 1.00000
As12 As 0.57366 0.97979 0.64628 1.00000
As13 As 0.82444 0.68453 0.63245 1.00000
As14 As 0.17556 0.80801 0.86010 1.00000
As15 As 0.99075 0.49116 0.73178 1.00000
As16 As 0.05764 0.19904 0.63231 1.00000
As17 As 0.56672 0.69904 0.64139 1.00000
As18 As 0.32247 0.91646 0.64521 1.00000
As19 As 0.67753 0.32274 0.59399 1.00000
As20 As 0.74228 0.00828 0.50042 1.00000
As21 As 0.07318 0.92787 0.09482 1.00000
As22 As 0.37824 0.37860 0.50684 1.00000
As23 As 0.42634 0.07262 0.40613 1.00000
As24 As 0.75938 0.99116 0.00041 1.00000
As25 As 0.12824 0.62859 0.00684 1.00000
As26 As 0.82230 0.67600 0.90538 1.00000
As27 As 0.17770 0.08308 0.85370 1.00000
As28 As 0.93455 0.30326 0.86068 1.00000
As29 As 0.44258 0.80326 0.86870 1.00000
As30 As 0.50785 0.50828 0.76600 1.00000
As31 As 0.32407 0.19296 0.64082 1.00000
As32 As 0.67593 0.31675 0.86889 1.00000
As33 As 0.92682 0.02164 0.85470 1.00000
As34 As 0.72875 0.82274 0.14521 1.00000
As35 As 0.94236 0.57467 0.14139 1.00000
As36 As 0.33351 0.47979 0.90613 1.00000
As37 As 0.24062 0.24103 0.23178 1.00000
As38 As 0.94792 0.30801 0.13245 1.00000
As39 As 0.44787 0.81675 0.14082 1.00000
As40 As 0.66649 0.57262 0.14628 1.00000
As41 As 0.62176 0.12859 0.00036 1.00000
As42 As 0.49215 0.25815 0.00042 1.00000
As43 As 0.27125 0.41646 0.09399 1.00000
As44 As 0.43328 0.07467 0.13231 1.00000
