Tl

传统材料 TRA

MP-ID: mp-972351 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

MP-ID

mp-972351

Elements

Sites

Density

11.2441

g/cm³

Volume

90.55

Å³

Cell a

3.5621

Cell b

3.5621

Cell c

8.4932

α Angle

77.90

β Angle

102.10

γ Angle

120.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
29.17	3.0611	21.1	(1,0,0)
29.17	3.0611	21.1	(0,1,0)
29.17	3.0611	21.1	(1,-1,-1)
29.85	2.9931	8.1	(1,0,-1)
29.85	2.9931	8.1	(0,1,1)
29.85	2.9931	8.1	(1,-1,0)
32.44	2.7601	53.6	(1,0,1)
32.44	2.7601	53.6	(0,1,-1)
32.44	2.7601	53.6	(1,-1,-2)
32.60	2.7468	76.6	(0,0,3)
34.26	2.6172	50.0	(1,0,-2)
34.26	2.6172	100.0	(0,1,2)
38.76	2.3233	4.5	(1,0,2)
38.76	2.3233	4.5	(0,1,-2)
38.76	2.3233	4.5	(1,-1,-3)
41.36	2.1832	13.4	(1,0,-3)
41.36	2.1832	6.7	(1,-1,2)
47.11	1.9291	7.1	(1,0,3)
47.11	1.9291	7.1	(0,1,-3)
47.11	1.9291	7.1	(1,-1,-4)
50.23	1.8165	1.7	(1,0,-4)
50.23	1.8165	3.4	(0,1,4)
51.30	1.7811	22.0	(1,1,0)
51.30	1.7811	22.0	(2,-1,-1)

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Energy Properties

Formation Energy/atom

0.00883

eV/atom

Energy/atom

-53.17048

eV/atom

Energy above Hull

0.0088

eV/atom

Uncorrected Energy

-53.1705

eV/atom

Volume/atom

30.18

Å³

c/a Ratio

2.3843

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tl · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.567

Family

Pure Metal

Matrix Element

Tl · 1.000

Related Tasks

Related computation task IDs (5)

aaadnygy aaadupis aaaegxyr aaaethai aaafculj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972351

Reference Citation

The crystal structure and related material properties of Tl were obtained from the Materials Project database (MP-ID: mp-972351, 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_Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56210431
_cell_length_b   3.56210307
_cell_length_c   8.49317320
_cell_angle_alpha   77.89500681
_cell_angle_beta   102.10499286
_cell_angle_gamma   119.99996893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl
_chemical_formula_sum   Tl3
_cell_volume   90.55096032
_cell_formula_units_Z   3
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  -0.00000000  -0.00000000  0.00000000  1.0
  Tl  Tl1  1  0.77906001  0.22094099  0.33717803  1.0
  Tl  Tl2  1  0.22094099  0.77905901  0.66282197  1.0

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