Tb12ZnIn2Os3
MP-ID: mp-3295909 · Space group: Imm2 (#44)
Basic Information
Formula
Tb12ZnIn2Os3
MP-ID
mp-3295909
Elements
4
Sites
18
Density
9.6642
g/cm³
Volume
476.44
ų
Cell a
8.5408
Å
Cell b
8.5407
Å
Cell c
8.5408
Å
α Angle
113.39
°
β Angle
110.86
°
γ Angle
104.30
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.44 | 7.1162 | 7.5 | (0,1,-1) |
| 12.66 | 6.9895 | 17.6 | (1,0,-1) |
| 12.67 | 6.9894 | 17.6 | (0,1,0) |
| 13.13 | 6.7405 | 50.5 | (1,-1,0) |
| 16.92 | 5.2404 | 24.5 | (1,1,-1) |
| 18.92 | 4.6899 | 27.0 | (1,-1,-1) |
| 21.48 | 4.1372 | 4.6 | (2,0,-1) |
| 21.48 | 4.1372 | 4.6 | (0,2,-1) |
| 22.32 | 3.9827 | 4.5 | (2,-1,0) |
| 22.32 | 3.9827 | 4.5 | (0,1,-2) |
| 22.32 | 3.9827 | 8.9 | (1,-2,1) |
| 25.03 | 3.5581 | 4.8 | (0,2,-2) |
| 25.49 | 3.4948 | 8.1 | (2,0,-2) |
| 25.49 | 3.4947 | 8.1 | (0,2,0) |
| 26.45 | 3.3702 | 7.5 | (2,-2,0) |
| 27.13 | 3.2867 | 25.1 | (1,2,-2) |
| 28.92 | 3.0876 | 13.9 | (1,-2,2) |
| 29.24 | 3.0548 | 7.0 | (2,-2,1) |
| 29.82 | 2.9961 | 3.1 | (2,-1,-2) |
| 29.82 | 2.9961 | 3.1 | (1,-2,-1) |
| 30.03 | 2.9756 | 40.5 | (2,-2,-1) |
| 31.56 | 2.8346 | 48.5 | (3,-1,-1) |
| 31.56 | 2.8346 | 48.5 | (1,1,-3) |
| 31.56 | 2.8346 | 48.5 | (1,-3,1) |
Energy Properties
Formation Energy/atom
-0.40245
eV/atom
Energy/atom
-33.05470
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.0547
eV/atom
Volume/atom
26.47
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295909
Reference Citation
The crystal structure and related material properties of Tb12ZnIn2Os3 were obtained from the Materials Project database (MP-ID: mp-3295909, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Tb12ZnIn2Os3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54081264
_cell_length_b 8.54071535
_cell_length_c 8.54081180
_cell_angle_alpha 113.38710918
_cell_angle_beta 110.85611245
_cell_angle_gamma 104.30264978
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb12ZnIn2Os3
_chemical_formula_sum 'Tb12 Zn1 In2 Os3'
_cell_volume 476.43933649
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.44047872 0.24018645 0.20029322 1.0
Tb Tb1 1 0.56236174 0.76312654 0.79925335 1.0
Tb Tb2 1 0.03989323 0.24018645 0.79970773 1.0
Tb Tb3 1 0.96387118 0.76312654 0.20076380 1.0
Tb Tb4 1 0.19111395 0.28798273 0.46480943 1.0
Tb Tb5 1 0.82315824 0.72630352 0.53517341 1.0
Tb Tb6 1 0.19113011 0.72630352 0.90314528 1.0
Tb Tb7 1 0.82317329 0.28798273 0.09686878 1.0
Tb Tb8 1 0.32562274 0.64025701 0.31463328 1.0
Tb Tb9 1 0.65553148 0.34365933 0.68812885 1.0
Tb Tb10 1 0.32561552 0.01099339 0.68537687 1.0
Tb Tb11 1 0.65553955 0.96740800 0.31186944 1.0
Zn Zn12 1 0.87668425 0.37669449 0.50001023 1.0
In In13 1 0.50159919 0.50160356 0.00000437 1.0
In In14 1 0.00216867 0.00213927 0.99997060 1.0
Os Os15 1 0.33416575 0.00308673 0.33106620 1.0
Os Os16 1 0.67201952 0.00308673 0.66892098 1.0
Os Os17 1 0.11587585 0.61587704 0.50000219 1.0
