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TmOs2

传统材料 TRA

MP-ID: mp-1102316 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
TmOs2
MP-ID
mp-1102316
Elements
2
Sites
12
Density
17.3605
g/cm³
Volume
210.20
ų
Cell a
5.2484
Å
Cell b
5.2484
Å
Cell c
8.8115
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
19.53 4.5452 6.9 (1,0,-1,0)
19.53 4.5452 3.4 (1,-1,0,0)
20.16 4.4058 8.2 (0,0,0,2)
22.00 4.0395 4.1 (1,0,-1,1)
22.00 4.0395 2.1 (1,-1,0,1)
34.17 2.6242 12.2 (1,1,-2,0)
34.17 2.6242 24.4 (2,-1,-1,0)
36.42 2.4669 72.7 (1,0,-1,3)
36.42 2.4669 36.3 (1,-1,0,3)
39.66 2.2726 9.6 (2,0,-2,0)
39.66 2.2726 4.8 (2,-2,0,0)
39.99 2.2546 50.0 (1,1,-2,2)
39.99 2.2546 100.0 (2,-1,-1,2)
40.97 2.2029 33.7 (0,0,0,4)
41.01 2.2006 93.4 (2,0,-2,1)
41.01 2.2006 46.7 (2,-2,0,1)
44.88 2.0197 24.9 (2,0,-2,2)
44.88 2.0197 12.5 (2,-2,0,2)
45.77 1.9823 14.2 (1,0,-1,4)
45.77 1.9823 7.1 (1,-1,0,4)
50.80 1.7974 6.1 (2,0,-2,3)
50.80 1.7974 3.1 (2,-2,0,3)
53.33 1.7179 1.5 (2,1,-3,0)
53.33 1.7179 1.5 (3,-1,-2,0)
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Energy Properties

Formation Energy/atom
-0.44934
eV/atom
Energy/atom
-47.47985
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-47.4798
eV/atom
Volume/atom
17.52
ų
c/a Ratio
1.6789

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
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 (2)
aaaezkrc aaagjrau

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102316
Reference Citation

The crystal structure and related material properties of TmOs2 were obtained from the Materials Project database (MP-ID: mp-1102316, 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_TmOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24836366
_cell_length_b   5.24836366
_cell_length_c   8.81149849
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99961833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmOs2
_chemical_formula_sum   'Tm4 Os8'
_cell_volume   210.19864545
_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
  Tm  Tm0  1  0.66667080  0.33332920  0.56577029  1.0
  Tm  Tm1  1  0.33332920  0.66667080  0.43422971  1.0
  Tm  Tm2  1  0.33332920  0.66667080  0.06577029  1.0
  Tm  Tm3  1  0.66667080  0.33332920  0.93422971  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  0.17193478  0.34385701  0.75000000  1.0
  Os  Os7  1  0.17191974  0.82808026  0.75000000  1.0
  Os  Os8  1  0.65614299  0.82806522  0.75000000  1.0
  Os  Os9  1  0.82806522  0.65614299  0.25000000  1.0
  Os  Os10  1  0.82808026  0.17191974  0.25000000  1.0
  Os  Os11  1  0.34385701  0.17193478  0.25000000  1.0
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