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TbOs2

传统材料 TRA

MP-ID: mp-1095666 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
TbOs2
MP-ID
mp-1095666
Elements
2
Sites
12
Density
16.5964
g/cm³
Volume
215.87
ų
Cell a
5.2765
Å
Cell b
5.2765
Å
Cell c
8.9529
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.43 4.5696 9.4 (1,0,-1,0)
19.43 4.5696 4.7 (1,-1,0,0)
19.83 4.4765 10.3 (0,0,0,2)
21.84 4.0701 5.1 (1,0,-1,1)
21.84 4.0701 2.6 (1,-1,0,1)
33.98 2.6383 11.1 (1,1,-2,0)
33.98 2.6383 22.1 (2,-1,-1,0)
35.94 2.4987 70.0 (1,0,-1,3)
35.94 2.4987 35.0 (1,-1,0,3)
39.44 2.2848 9.2 (2,0,-2,0)
39.44 2.2848 4.6 (2,-2,0,0)
39.65 2.2729 50.0 (1,1,-2,2)
39.65 2.2729 100.0 (2,-1,-1,2)
40.29 2.2382 36.4 (0,0,0,4)
40.76 2.2139 94.5 (2,0,-2,1)
40.76 2.2139 47.2 (2,-2,0,1)
44.52 2.0351 27.0 (2,0,-2,2)
44.52 2.0351 13.5 (2,-2,0,2)
45.11 2.0101 15.2 (1,0,-1,4)
45.11 2.0101 7.6 (1,-1,0,4)
50.29 1.8142 7.6 (2,0,-2,3)
50.29 1.8142 3.8 (2,-2,0,3)
53.02 1.7272 1.6 (2,1,-3,0)
53.02 1.7272 1.6 (3,-1,-2,0)
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Energy Properties

Formation Energy/atom
-0.36872
eV/atom
Energy/atom
-46.10102
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-46.1010
eV/atom
Volume/atom
17.99
ų
c/a Ratio
1.6967

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Os · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
Os · 0.667

Related Tasks

Related computation task IDs (5)
aaadnefy aaadsori aaaemqya aaaetzpj aaafixum

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1095666
Reference Citation

The crystal structure and related material properties of TbOs2 were obtained from the Materials Project database (MP-ID: mp-1095666, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_TbOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27654459
_cell_length_b   5.27654459
_cell_length_c   8.95292946
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99988374
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbOs2
_chemical_formula_sum   'Tb4 Os8'
_cell_volume   215.87160865
_cell_formula_units_Z   4
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  0.66667034  0.33332966  0.56536709  1.0
  Tb  Tb1  1  0.33332966  0.66667034  0.43463291  1.0
  Tb  Tb2  1  0.33332966  0.66667034  0.06536709  1.0
  Tb  Tb3  1  0.66667034  0.33332966  0.93463291  1.0
  Os  Os4  1  -0.00000000  -0.00000000  0.50000000  1.0
  Os  Os5  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Os  Os6  1  0.17097323  0.34194728  0.75000000  1.0
  Os  Os7  1  0.17093621  0.82906379  0.75000000  1.0
  Os  Os8  1  0.65805272  0.82902677  0.75000000  1.0
  Os  Os9  1  0.82902677  0.65805272  0.25000000  1.0
  Os  Os10  1  0.82906379  0.17093621  0.25000000  1.0
  Os  Os11  1  0.34194728  0.17097323  0.25000000  1.0
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