Tb5Tl3

传统材料 TRA

MP-ID: mp-30879 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb5Tl3

MP-ID

mp-30879

Elements

Sites

Density

9.9539

g/cm³

Volume

469.70

Å³

Cell a

9.0021

Cell b

9.0021

Cell c

6.6928

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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 24)

2θ	d (Å)	I	hkl
11.35	7.7960	5.6	(1,0,-1,0)
11.35	7.7960	11.3	(1,-1,0,0)
19.72	4.5010	1.7	(2,-1,-1,0)
23.82	3.7350	6.9	(2,-1,-1,1)
23.82	3.7350	3.4	(1,-2,1,1)
26.64	3.3464	46.3	(0,0,0,2)
29.04	3.0751	6.1	(1,0,-1,2)
29.04	3.0751	12.1	(1,-1,0,2)
30.33	2.9466	17.1	(3,-1,-2,0)
30.33	2.9466	17.1	(3,-2,-1,0)
30.33	2.9466	8.5	(2,-3,1,0)
30.33	2.9466	8.5	(1,-3,2,0)
33.22	2.6968	33.3	(3,-1,-2,1)
33.22	2.6968	100.0	(3,-2,-1,1)
33.22	2.6968	66.7	(2,-3,1,1)
33.36	2.6855	90.1	(2,-1,-1,2)
33.36	2.6855	45.1	(1,-2,1,2)
34.51	2.5987	20.4	(3,0,-3,0)
34.51	2.5987	40.7	(3,-3,0,0)
35.35	2.5391	9.0	(2,0,-2,2)
35.35	2.5391	18.0	(2,-2,0,2)
41.78	2.1622	4.4	(4,-1,-3,0)
41.78	2.1622	4.4	(4,-3,-1,0)
41.78	2.1622	4.4	(3,-4,1,0)

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Energy Properties

Formation Energy/atom

-0.29478

eV/atom

Energy/atom

-4.08275

eV/atom

Energy above Hull

0.0091

eV/atom

Uncorrected Energy

-39.9050

eV/atom

Volume/atom

29.36

Å³

c/a Ratio

0.7435

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1583

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.593

Family

Binary Alloy

Matrix Element

Tb · 0.625

Related Tasks

Related computation task IDs (5)

aaadnkca aaadtezw aaaemngt aaaertgj aaafrxys

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30879

Reference Citation

The crystal structure and related material properties of Tb5Tl3 were obtained from the Materials Project database (MP-ID: mp-30879, 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_Tb5Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.00206775
_cell_length_b   9.00206125
_cell_length_c   6.69276903
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99997930
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Tl3
_chemical_formula_sum   'Tb10 Tl6'
_cell_volume   469.70025998
_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
  Tb  Tb0  1  0.33331056  0.66665578  -0.00000000  1.0
  Tb  Tb1  1  0.66668944  0.33334422  0.50000000  1.0
  Tb  Tb2  1  0.66668944  0.33334422  0.00000000  1.0
  Tb  Tb3  1  0.33331056  0.66665578  0.50000000  1.0
  Tb  Tb4  1  0.23667996  -0.00001657  0.25000000  1.0
  Tb  Tb5  1  0.23667996  0.23669552  0.75000000  1.0
  Tb  Tb6  1  -0.00000000  0.76328973  0.75000000  1.0
  Tb  Tb7  1  0.00000000  0.23671027  0.25000000  1.0
  Tb  Tb8  1  0.76332004  0.76330448  0.25000000  1.0
  Tb  Tb9  1  0.76332004  0.00001657  0.75000000  1.0
  Tl  Tl10  1  0.59750728  0.00001333  0.25000000  1.0
  Tl  Tl11  1  0.59750728  0.59749295  0.75000000  1.0
  Tl  Tl12  1  -0.00000000  0.40252882  0.75000000  1.0
  Tl  Tl13  1  0.00000000  0.59747118  0.25000000  1.0
  Tl  Tl14  1  0.40249272  0.40250705  0.25000000  1.0
  Tl  Tl15  1  0.40249272  -0.00001333  0.75000000  1.0

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