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HEAS Data Platform · Materials Science Database

Ba17Tm16Mn8Fe4O57

Alexandria ALEX

Alex-ID: agm010674772 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ba17Tm16Mn8Fe4O57
Alex-ID
agm010674772
Elements
5
Sites
102
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
1,506.87
ų
Cell a
5.7122
Å
Cell b
16.4908
Å
Cell c
16.4911
Å
α angle
88.28
°
β angle
99.97
°
γ angle
99.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba17Tm16Mn8Fe4O57
Ba
17.00 · 16.7%
Tm
16.00 · 15.7%
Mn
8.00 · 7.8%
Fe
4.00 · 3.9%
O
57.00 · 55.9%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-3.1428
eV/atom
Corrected total energy
-814.6255
eV
Raw total energy
-750.2162
eV

Electronic Structure

Indirect band gap
0.6382
eV
Direct band gap
0.8934
eV
DOS at Fermi level
-0.4373
Total magnetisation
56.0000
μB

Additional Information

Prototype ID

A4B8C16D17E57_0_spg87

Decomposition

Ba6Tm2Fe4O15 Ba4Mn2O7 BaMn2O3 BaMnO2 Tm2O3

Computed at

2025-03-08 05:35:12

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: agm010674772).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010674772
data_agm010674772
_cell_length_a     5.71216
_cell_length_b     16.49081
_cell_length_c     16.49107
_cell_angle_alpha  88.28315
_cell_angle_beta   99.97170
_cell_angle_gamma  99.96727
_cell_volume       1506.86895
_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 0.72432 0.61267 0.83532 1.00000
  Ba2 Ba 0.55742 0.49130 0.62343 1.00000
  Ba3 Ba 0.65244 0.99549 0.30954 1.00000
  Ba4 Ba 0.19061 0.46067 0.92071 1.00000
  Ba5 Ba 0.26971 0.07929 0.46067 1.00000
  Ba6 Ba 0.06636 0.62342 0.50871 1.00000
  Ba7 Ba 0.11161 0.83530 0.38735 1.00000
  Ba8 Ba 0.65656 0.30953 0.00449 1.00000
  Ba9 Ba 0.88839 0.16470 0.61265 1.00000
  Ba10 Ba 0.34344 0.69047 0.99551 1.00000
  Ba11 Ba 0.73029 0.92071 0.53933 1.00000
  Ba12 Ba 0.44258 0.50870 0.37657 1.00000
  Ba13 Ba 0.80939 0.53933 0.07929 1.00000
  Ba14 Ba 0.34756 0.00451 0.69046 1.00000
  Ba15 Ba 0.93364 0.37658 0.49129 1.00000
  Ba16 Ba 0.00000 0.00000 0.00000 1.00000
  Ba17 Ba 0.27568 0.38733 0.16468 1.00000
  Tm1 Tm 0.51014 0.76017 0.25952 1.00000
  Tm2 Tm 0.05302 0.22728 0.87955 1.00000
  Tm3 Tm 0.95221 0.62337 0.28073 1.00000
  Tm4 Tm 0.94698 0.77272 0.12045 1.00000
  Tm5 Tm 0.48895 0.08903 0.88937 1.00000
  Tm6 Tm 0.67173 0.71928 0.62339 1.00000
  Tm7 Tm 0.40057 0.88939 0.91097 1.00000
  Tm8 Tm 0.25080 0.74050 0.76019 1.00000
  Tm9 Tm 0.04779 0.37663 0.71927 1.00000
  Tm10 Tm 0.17345 0.12043 0.22727 1.00000
  Tm11 Tm 0.59943 0.11061 0.08903 1.00000
  Tm12 Tm 0.51105 0.91097 0.11063 1.00000
  Tm13 Tm 0.48986 0.23983 0.74048 1.00000
  Tm14 Tm 0.74920 0.25950 0.23981 1.00000
  Tm15 Tm 0.32827 0.28072 0.37661 1.00000
  Tm16 Tm 0.82655 0.87957 0.77273 1.00000
  Mn1 Mn 0.38673 0.59097 0.18235 1.00000
  Mn2 Mn 0.79532 0.18236 0.40901 1.00000
  Mn3 Mn 0.07430 0.94228 0.20617 1.00000
  Mn4 Mn 0.86858 0.79385 0.94230 1.00000
  Mn5 Mn 0.61327 0.40903 0.81765 1.00000
  Mn6 Mn 0.13142 0.20615 0.05770 1.00000
  Mn7 Mn 0.92570 0.05772 0.79383 1.00000
  Mn8 Mn 0.20468 0.81764 0.59099 1.00000
  Fe1 Fe 0.41833 0.27448 0.56283 1.00000
  Fe2 Fe 0.58167 0.72552 0.43717 1.00000
  Fe3 Fe 0.14449 0.56285 0.72555 1.00000
  Fe4 Fe 0.85551 0.43715 0.27445 1.00000
  O1 O 0.76164 0.06417 0.45940 1.00000
  O2 O 0.60914 0.84042 0.37711 1.00000
  O3 O 0.76500 0.69010 0.35532 1.00000
  O4 O 0.28093 0.69003 0.35537 1.00000
  O5 O 0.07578 0.79862 0.84820 1.00000
  O6 O 0.05497 0.48646 0.62330 1.00000
  O7 O 0.23206 0.62291 0.84044 1.00000
  O8 O 0.89960 0.76913 0.52187 1.00000
  O9 O 0.39086 0.15958 0.62289 1.00000
  O10 O 0.00677 0.82304 0.67834 1.00000
  O11 O 0.15566 0.31594 0.99598 1.00000
  O12 O 0.76794 0.37709 0.15956 1.00000
  O13 O 0.71907 0.30997 0.64463 1.00000
  O14 O 0.16242 0.97412 0.84557 1.00000
  O15 O 0.92422 0.20138 0.15180 1.00000
  O16 O 0.81131 0.15452 0.97407 1.00000
  O17 O 0.30230 0.54060 0.06416 1.00000
  O18 O 0.22673 0.15187 0.79863 1.00000
  O19 O 0.68380 0.84566 0.02585 1.00000
  O20 O 0.69770 0.45940 0.93584 1.00000
  O21 O 0.84434 0.68406 0.00402 1.00000
  O22 O 0.83758 0.02588 0.15443 1.00000
  O23 O 0.56878 0.62328 0.51356 1.00000
  O24 O 0.15968 0.00401 0.31595 1.00000
  O25 O 0.59018 0.35538 0.30992 1.00000
  O26 O 0.23500 0.30990 0.64468 1.00000
  O27 O 0.50464 0.17702 0.32164 1.00000
  O28 O 0.07420 0.35529 0.30990 1.00000
  O29 O 0.65745 0.97413 0.84555 1.00000
  O30 O 0.32794 0.32169 0.82303 1.00000
  O31 O 0.60778 0.23082 0.47813 1.00000
  O32 O 0.99323 0.17696 0.32166 1.00000
  O33 O 0.31620 0.15435 0.97415 1.00000
  O34 O 0.57214 0.79858 0.84819 1.00000
  O35 O 0.67206 0.67831 0.17697 1.00000
  O36 O 0.43122 0.37672 0.48644 1.00000
  O37 O 0.49536 0.82298 0.67836 1.00000
  O38 O 0.81643 0.32163 0.82295 1.00000
  O39 O 0.77327 0.84813 0.20137 1.00000
  O40 O 0.86999 0.47816 0.76917 1.00000
  O41 O 0.50000 0.00000 0.00000 1.00000
  O42 O 0.39222 0.76918 0.52187 1.00000
  O43 O 0.13001 0.52184 0.23083 1.00000
  O44 O 0.34255 0.02587 0.15445 1.00000
  O45 O 0.10040 0.23087 0.47813 1.00000
  O46 O 0.23836 0.93583 0.54060 1.00000
  O47 O 0.42786 0.20142 0.15181 1.00000
  O48 O 0.62265 0.52185 0.23084 1.00000
  O49 O 0.18869 0.84548 0.02593 1.00000
  O50 O 0.37735 0.47815 0.76916 1.00000
  O51 O 0.18357 0.67837 0.17705 1.00000
  O52 O 0.84032 0.99599 0.68405 1.00000
  O53 O 0.40982 0.64462 0.69008 1.00000
  O54 O 0.72301 0.15177 0.79853 1.00000
  O55 O 0.94503 0.51354 0.37670 1.00000
  O56 O 0.92580 0.64471 0.69010 1.00000
  O57 O 0.27699 0.84823 0.20147 1.00000
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