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NaTm3Mn3CrO12

Alexandria ALEX

Alex-ID: agm010503501 · Space group: P1 (#1)

Basic Information

Formula
NaTm3Mn3CrO12
Alex-ID
agm010503501
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.12
ų
Cell a
5.2454
Å
Cell b
5.5252
Å
Cell c
7.5263
Å
α angle
89.79
°
β angle
90.07
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTm3Mn3CrO12
Na
1.00 · 5.0%
Tm
3.00 · 15.0%
Mn
3.00 · 15.0%
Cr
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-2.7894
eV/atom
Corrected total energy
-167.1525
eV
Raw total energy
-151.6695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1080
eV
DOS at Fermi level
1.5557
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

ABC3D3E12_21_spg1

Decomposition

TmMnO3 Tm2Mn2O7 Na3MnCr3O8 TmCrO3 Na2CrO4

Computed at

2024-04-23 00:43:36.437415

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: agm010503501).

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 agm010503501
data_agm010503501
_cell_length_a     5.24543
_cell_length_b     5.52520
_cell_length_c     7.52625
_cell_angle_alpha  89.78637
_cell_angle_beta   90.07430
_cell_angle_gamma  89.67110
_cell_volume       218.12089
_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
  Na1 Na 0.49305 0.45154 0.25208 1.00000
  Tm1 Tm 0.02222 0.92963 0.24973 1.00000
  Tm2 Tm 0.51796 0.57096 0.75016 1.00000
  Tm3 Tm 0.98049 0.06822 0.74993 1.00000
  Mn1 Mn 0.49780 0.00678 0.49630 1.00000
  Mn2 Mn 0.00457 0.49780 0.49584 1.00000
  Mn3 Mn 0.49757 0.00497 0.00310 1.00000
  Cr1 Cr 0.00400 0.49715 0.00437 1.00000
  O1 O 0.61045 0.03241 0.24795 1.00000
  O2 O 0.91169 0.54347 0.25503 1.00000
  O3 O 0.39428 0.96625 0.75074 1.00000
  O4 O 0.11191 0.46260 0.74614 1.00000
  O5 O 0.79635 0.80089 0.94143 1.00000
  O6 O 0.70049 0.29583 0.56503 1.00000
  O7 O 0.17752 0.18170 0.45703 1.00000
  O8 O 0.30609 0.71022 0.04719 1.00000
  O9 O 0.18056 0.17739 0.04072 1.00000
  O10 O 0.29856 0.71133 0.45468 1.00000
  O11 O 0.79654 0.79980 0.55875 1.00000
  O12 O 0.69789 0.29106 0.93380 1.00000
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