BaCa2Tm10O18
Alexandria ALEXAlex-ID: agm005264730 · Space group: Pm (#6)
Basic Information
Formula
BaCa2Tm10O18
Alex-ID
agm005264730
Elements
4
Sites
62
Space group
Pm (#6)
Crystal system
monoclinic
Volume
894.92
ų
Cell a
3.3399
Å
Cell b
17.5875
Å
Cell c
17.5933
Å
α angle
59.99
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaCa2Tm10O18
Ba
2.00 · 3.2%
Ca
4.00 · 6.5%
Tm
20.00 · 32.3%
O
36.00 · 58.1%
Energy & Stability
Energy above hull
0.0515
eV/atom
Formation energy
-3.8633
eV/atom
Corrected total energy
-519.3044
eV
Raw total energy
-494.0220
eV
Electronic Structure
Indirect band gap
2.8350
eV
Direct band gap
2.8350
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C10D18_1_spg1
Decomposition
BaTm2O4 CaO Tm2O3
Computed at
2024-10-07 04:45:26
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: agm005264730).
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 agm005264730
data_agm005264730
_cell_length_a 3.33988
_cell_length_b 17.58746
_cell_length_c 17.59334
_cell_angle_alpha 59.99346
_cell_angle_beta 89.99982
_cell_angle_gamma 89.99959
_cell_volume 894.92098
_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 0.28403 0.33501 0.33051 1.00000
Ba2 Ba 0.78456 0.66746 0.66901 1.00000
Ca1 Ca 0.78504 0.67421 0.33293 1.00000
Ca2 Ca 0.78501 0.99021 0.67393 1.00000
Ca3 Ca 0.78510 0.33733 0.98967 1.00000
Ca4 Ca 0.28502 0.67342 0.00617 1.00000
Tm1 Tm 0.28501 0.43661 0.77892 1.00000
Tm2 Tm 0.28499 0.78381 0.43908 1.00000
Tm3 Tm 0.28499 0.77903 0.78656 1.00000
Tm4 Tm 0.78501 0.56507 0.22365 1.00000
Tm5 Tm 0.78505 0.21164 0.56270 1.00000
Tm6 Tm 0.78501 0.22491 0.20938 1.00000
Tm7 Tm 0.28509 0.10226 0.44331 1.00000
Tm8 Tm 0.28507 0.45543 0.10035 1.00000
Tm9 Tm 0.28517 0.44596 0.45252 1.00000
Tm10 Tm 0.78509 0.89883 0.55096 1.00000
Tm11 Tm 0.78499 0.55068 0.89981 1.00000
Tm12 Tm 0.78511 0.55103 0.55121 1.00000
Tm13 Tm 0.28510 0.76826 0.12077 1.00000
Tm14 Tm 0.28510 0.10881 0.76732 1.00000
Tm15 Tm 0.28516 0.12089 0.10798 1.00000
Tm16 Tm 0.78511 0.23237 0.87967 1.00000
Tm17 Tm 0.78509 0.88498 0.23514 1.00000
Tm18 Tm 0.78505 0.88005 0.88779 1.00000
Tm19 Tm 0.28502 0.31973 0.67260 1.00000
Tm20 Tm 0.28499 0.00740 0.31884 1.00000
O1 O 0.28513 0.78421 0.31433 1.00000
O2 O 0.28509 0.90751 0.78144 1.00000
O3 O 0.28515 0.30942 0.90406 1.00000
O4 O 0.78515 0.22516 0.68236 1.00000
O5 O 0.78511 0.09135 0.22298 1.00000
O6 O 0.78513 0.68758 0.09784 1.00000
O7 O 0.28510 0.30293 0.50759 1.00000
O8 O 0.28506 0.18820 0.30058 1.00000
O9 O 0.28506 0.50254 0.19546 1.00000
O10 O 0.78505 0.69525 0.49563 1.00000
O11 O 0.78503 0.81364 0.69398 1.00000
O12 O 0.78504 0.48988 0.81402 1.00000
O13 O 0.28507 0.44958 0.97466 1.00000
O14 O 0.28519 0.57256 0.45347 1.00000
O15 O 0.28513 0.97713 0.57070 1.00000
O16 O 0.78511 0.55302 0.02571 1.00000
O17 O 0.78518 0.41489 0.56202 1.00000
O18 O 0.78512 0.02466 0.41358 1.00000
O19 O 0.28512 0.97752 0.19986 1.00000
O20 O 0.28508 0.83640 0.97716 1.00000
O21 O 0.28515 0.19888 0.82154 1.00000
O22 O 0.78513 0.02487 0.82220 1.00000
O23 O 0.78517 0.14799 0.02247 1.00000
O24 O 0.78513 0.82035 0.15896 1.00000
O25 O 0.28502 0.63796 0.81486 1.00000
O26 O 0.28512 0.54416 0.63977 1.00000
O27 O 0.28512 0.81658 0.54589 1.00000
O28 O 0.78506 0.36293 0.18132 1.00000
O29 O 0.78517 0.45429 0.36642 1.00000
O30 O 0.78508 0.18111 0.45285 1.00000
O31 O 0.28514 0.11029 0.63828 1.00000
O32 O 0.28513 0.24952 0.10724 1.00000
O33 O 0.28513 0.63678 0.25572 1.00000
O34 O 0.78517 0.89578 0.36408 1.00000
O35 O 0.78508 0.74783 0.88838 1.00000
O36 O 0.78515 0.36184 0.74178 1.00000
