Ba14MnBi11
Alexandria ALEXAlex-ID: agm005248060 · Space group: I4_1/acd (#142)
Basic Information
Formula
Ba14MnBi11
Alex-ID
agm005248060
Elements
3
Sites
104
Space group
I4_1/acd (#142)
Crystal system
tetragonal
Volume
4,435.29
ų
Cell a
18.2295
Å
Cell b
18.2295
Å
Cell c
18.2295
Å
α angle
117.43
°
β angle
117.43
°
γ angle
94.52
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba14MnBi11
Ba
56.00 · 53.8%
Mn
4.00 · 3.8%
Bi
44.00 · 42.3%
Energy & Stability
Energy above hull
0.0155
eV/atom
Formation energy
-0.8795
eV/atom
Corrected total energy
-406.5841
eV
Raw total energy
-406.5841
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
52.9032
Total magnetisation
16.7631
μB
Additional Information
Prototype ID
AB11C14_0_spg142
Decomposition
Ba16Bi11 Ba5Bi4 Mn
Computed at
2023-05-01 07:18:04.743488
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: agm005248060).
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 agm005248060
data_agm005248060
_cell_length_a 18.22954
_cell_length_b 18.22954
_cell_length_c 18.22954
_cell_angle_alpha 117.42739
_cell_angle_beta 117.42739
_cell_angle_gamma 94.51682
_cell_volume 4435.29097
_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
Ba1 Ba 0.24677 0.38042 0.22176 1.00000
Ba2 Ba 0.31023 0.28654 0.65993 1.00000
Ba3 Ba 0.26774 0.87500 0.89274 1.00000
Ba4 Ba 0.12500 0.51774 0.89274 1.00000
Ba5 Ba 0.53654 0.06023 0.15993 1.00000
Ba6 Ba 0.93977 0.09971 0.47631 1.00000
Ba7 Ba 0.35580 0.50159 0.10449 1.00000
Ba8 Ba 0.21346 0.18977 0.34007 1.00000
Ba9 Ba 0.12660 0.78654 0.97631 1.00000
Ba10 Ba 0.34971 0.68977 0.97631 1.00000
Ba11 Ba 0.50323 0.86958 0.27824 1.00000
Ba12 Ba 0.65867 0.88042 0.13365 1.00000
Ba13 Ba 0.62660 0.65029 0.34007 1.00000
Ba14 Ba 0.12340 0.59971 0.15993 1.00000
Ba15 Ba 0.77502 0.49677 0.36635 1.00000
Ba16 Ba 0.59133 0.22498 0.72176 1.00000
Ba17 Ba 0.12500 0.01774 0.39274 1.00000
Ba18 Ba 0.99841 0.14420 0.89551 1.00000
Ba19 Ba 0.39710 0.25131 0.89551 1.00000
Ba20 Ba 0.35290 0.99869 0.60449 1.00000
Ba21 Ba 0.81023 0.15029 0.02369 1.00000
Ba22 Ba 0.98226 0.37500 0.10726 1.00000
Ba23 Ba 0.11958 0.25323 0.77824 1.00000
Ba24 Ba 0.25159 0.64710 0.64579 1.00000
Ba25 Ba 0.62500 0.23226 0.10726 1.00000
Ba26 Ba 0.00131 0.60580 0.35421 1.00000
Ba27 Ba 0.13042 0.40867 0.63365 1.00000
Ba28 Ba 0.49841 0.60290 0.85421 1.00000
Ba29 Ba 0.75159 0.10580 0.60449 1.00000
Ba30 Ba 0.71346 0.37340 0.02369 1.00000
Ba31 Ba 0.62500 0.73226 0.60726 1.00000
Ba32 Ba 0.50131 0.14710 0.39551 1.00000
Ba33 Ba 0.00323 0.72498 0.63365 1.00000
Ba34 Ba 0.47498 0.34133 0.22176 1.00000
Ba35 Ba 0.61958 0.84133 0.86635 1.00000
Ba36 Ba 0.90029 0.37660 0.84007 1.00000
Ba37 Ba 0.89710 0.00159 0.14579 1.00000
Ba38 Ba 0.62340 0.46346 0.52369 1.00000
Ba39 Ba 0.85580 0.75131 0.85421 1.00000
Ba40 Ba 0.09133 0.36958 0.36635 1.00000
Ba41 Ba 0.43977 0.96346 0.84007 1.00000
Ba42 Ba 0.24869 0.10290 0.10449 1.00000
Ba43 Ba 0.97498 0.75323 0.13365 1.00000
Ba44 Ba 0.48226 0.37500 0.60726 1.00000
Ba45 Ba 0.74677 0.52502 0.86635 1.00000
Ba46 Ba 0.27502 0.90867 0.27824 1.00000
Ba47 Ba 0.74869 0.64420 0.14579 1.00000
Ba48 Ba 0.39420 0.74841 0.39551 1.00000
Ba49 Ba 0.03654 0.87660 0.47631 1.00000
Ba50 Ba 0.85290 0.24841 0.35421 1.00000
Ba51 Ba 0.63042 0.99677 0.72176 1.00000
Ba52 Ba 0.76774 0.87500 0.39274 1.00000
Ba53 Ba 0.15867 0.02502 0.77824 1.00000
Ba54 Ba 0.84971 0.87340 0.65993 1.00000
Ba55 Ba 0.89420 0.49869 0.64579 1.00000
Ba56 Ba 0.40029 0.56023 0.52369 1.00000
Mn1 Mn 0.75000 0.25000 0.50000 1.00000
Mn2 Mn 0.50000 0.50000 0.00000 1.00000
Mn3 Mn 0.00000 0.00000 0.00000 1.00000
Mn4 Mn 0.25000 0.75000 0.50000 1.00000
Bi1 Bi 0.46099 0.55296 0.35720 1.00000
Bi2 Bi 0.88052 0.88052 0.26105 1.00000
Bi3 Bi 0.57542 0.43957 0.13121 1.00000
Bi4 Bi 0.68957 0.32542 0.63121 1.00000
Bi5 Bi 0.17458 0.81043 0.36879 1.00000
Bi6 Bi 0.44704 0.80424 0.90802 1.00000
Bi7 Bi 0.11948 0.38052 0.00000 1.00000
Bi8 Bi 0.50000 0.00000 0.50000 1.00000
Bi9 Bi 0.94164 0.31043 0.63585 1.00000
Bi10 Bi 0.05424 0.19704 0.40802 1.00000
Bi11 Bi 0.89621 0.53901 0.09198 1.00000
Bi12 Bi 0.38052 0.11948 0.00000 1.00000
Bi13 Bi 0.69576 0.05296 0.09198 1.00000
Bi14 Bi 0.13052 0.63052 0.76105 1.00000
Bi15 Bi 0.85379 0.71099 0.40802 1.00000
Bi16 Bi 0.80296 0.21099 0.85720 1.00000
Bi17 Bi 0.19576 0.10379 0.64280 1.00000
Bi18 Bi 0.18957 0.55836 0.36415 1.00000
Bi19 Bi 0.07542 0.94421 0.13585 1.00000
Bi20 Bi 0.06043 0.92458 0.86879 1.00000
Bi21 Bi 0.25000 0.25000 0.00000 1.00000
Bi22 Bi 0.86948 0.36948 0.23895 1.00000
Bi23 Bi 0.55424 0.14621 0.85720 1.00000
Bi24 Bi 0.35379 0.94576 0.14280 1.00000
Bi25 Bi 0.63052 0.86948 0.50000 1.00000
Bi26 Bi 0.55579 0.42458 0.86415 1.00000
Bi27 Bi 0.28901 0.69704 0.14280 1.00000
Bi28 Bi 0.39621 0.30424 0.35720 1.00000
Bi29 Bi 0.05579 0.19164 0.13121 1.00000
Bi30 Bi 0.78901 0.64621 0.59198 1.00000
Bi31 Bi 0.44164 0.80579 0.63121 1.00000
Bi32 Bi 0.30296 0.44576 0.59198 1.00000
Bi33 Bi 0.96099 0.60379 0.90802 1.00000
Bi34 Bi 0.80836 0.93957 0.86415 1.00000
Bi35 Bi 0.67458 0.30579 0.36415 1.00000
Bi36 Bi 0.69421 0.05836 0.36879 1.00000
Bi37 Bi 0.19421 0.82542 0.63585 1.00000
Bi38 Bi 0.30836 0.44421 0.86879 1.00000
Bi39 Bi 0.61948 0.61948 0.73895 1.00000
Bi40 Bi 0.00000 0.50000 0.50000 1.00000
Bi41 Bi 0.36948 0.13052 0.50000 1.00000
Bi42 Bi 0.56043 0.69164 0.13585 1.00000
Bi43 Bi 0.75000 0.75000 0.00000 1.00000
Bi44 Bi 0.94704 0.03901 0.64280 1.00000
