Tl3Os

传统材料 TRA

MP-ID: mp-1005760 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Tl3Os

MP-ID

mp-1005760

Elements

Sites

Density

14.4204

g/cm³

Volume

185.02

Å³

Cell a

6.2638

Cell b

6.2638

Cell c

5.4452

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 14)

2θ	d (Å)	I	hkl
32.90	2.7226	30.6	(0,0,0,2)
33.03	2.7123	22.6	(2,0,-2,0)
37.03	2.4278	100.0	(2,0,-2,1)
47.31	1.9215	5.6	(2,-2,0,2)
47.31	1.9215	11.2	(2,0,-2,2)
58.98	1.5660	11.6	(4,-2,-2,0)
58.98	1.5660	5.8	(2,2,-4,0)
61.47	1.5085	23.4	(2,0,-2,3)
68.99	1.3613	3.7	(0,0,0,4)
69.21	1.3574	21.7	(4,-2,-2,2)
69.29	1.3562	2.7	(4,0,-4,0)
71.72	1.3160	14.6	(4,0,-4,1)
78.64	1.2167	3.9	(2,0,-2,4)
78.85	1.2139	3.8	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

0.97304

eV/atom

Energy/atom

-52.15774

eV/atom

Energy above Hull

0.9730

eV/atom

Uncorrected Energy

-3.6058

eV/atom

Volume/atom

23.13

Å³

c/a Ratio

0.8693

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9831

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tl · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Tl · 0.750

Related Tasks

Related computation task IDs (4)

aaadqeci aaadvwel aaaeagyk aaaepnah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1005760

Reference Citation

The crystal structure and related material properties of Tl3Os were obtained from the Materials Project database (MP-ID: mp-1005760, 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…

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Raw CIF Data

# generated using pymatgen
data_Tl3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26383814
_cell_length_b   6.26383814
_cell_length_c   5.44515700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000153
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Os
_chemical_formula_sum   'Tl6 Os2'
_cell_volume   185.02145232
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.82810600  0.17189400  0.75000000  1.0
  Tl  Tl1  1  0.34378800  0.17189400  0.75000000  1.0
  Tl  Tl2  1  0.82810600  0.65621200  0.75000000  1.0
  Tl  Tl3  1  0.17189400  0.82810600  0.25000000  1.0
  Tl  Tl4  1  0.65621200  0.82810600  0.25000000  1.0
  Tl  Tl5  1  0.17189400  0.34378800  0.25000000  1.0
  Os  Os6  1  0.66666700  0.33333300  0.25000000  1.0
  Os  Os7  1  0.33333300  0.66666700  0.75000000  1.0

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