Dy5Tl3

传统材料 TRA

MP-ID: mp-1181553 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Dy5Tl3

MP-ID

mp-1181553

Elements

Sites

Density

10.2561

g/cm³

Volume

461.65

Å³

Cell a

8.9551

Cell b

8.9553

Cell c

6.6471

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

Yes

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
11.41	7.7555	12.1	(0,1,-1,0)
11.41	7.7554	12.1	(1,-1,0,0)
11.41	7.7553	12.1	(1,0,-1,0)
19.83	4.4776	1.6	(1,-2,1,0)
19.83	4.4776	1.6	(1,1,-2,0)
19.83	4.4776	1.6	(2,-1,-1,0)
23.96	3.7137	6.9	(1,-2,1,1)
23.96	3.7136	6.9	(1,1,-2,1)
23.96	3.7136	6.9	(2,-1,-1,1)
26.82	3.3236	100.0	(0,0,0,2)
29.23	3.0549	13.7	(0,1,-1,2)
29.23	3.0549	13.7	(1,-1,0,2)
29.23	3.0549	13.7	(1,0,-1,2)
30.50	2.9313	19.0	(1,-3,2,0)
30.50	2.9313	19.0	(2,-3,1,0)
30.50	2.9313	19.0	(1,2,-3,0)
30.50	2.9313	19.0	(3,-2,-1,0)
30.50	2.9313	19.0	(2,1,-3,0)
30.50	2.9312	19.0	(3,-1,-2,0)
33.41	2.6821	73.2	(1,-3,2,1)
33.41	2.6821	73.1	(2,-3,1,1)
33.41	2.6821	73.2	(1,2,-3,1)
33.41	2.6821	73.2	(3,-2,-1,1)
33.41	2.6821	73.1	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-0.44194

eV/atom

Energy/atom

-40.37281

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.3728

eV/atom

Volume/atom

28.85

Å³

c/a Ratio

0.7423

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

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

Dy · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.599

Family

Binary Alloy

Matrix Element

Dy · 0.625

Related Tasks

Related computation task IDs (5)

aaadnlst aaadtgey aaaekwrd aaaeskuh aaafygvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1181553

Reference Citation

The crystal structure and related material properties of Dy5Tl3 were obtained from the Materials Project database (MP-ID: mp-1181553, 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_Dy5Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95511876
_cell_length_b   8.95525361
_cell_length_c   6.64710589
_cell_angle_alpha   90.00000222
_cell_angle_beta   89.99999846
_cell_angle_gamma   120.00027852
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy5Tl3
_chemical_formula_sum   'Dy10 Tl6'
_cell_volume   461.64830926
_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
  Dy  Dy0  1  0.66664727  0.33332727  0.49999936  1.0
  Dy  Dy1  1  0.33335424  0.66667377  0.50000148  1.0
  Dy  Dy2  1  0.33335284  0.66667241  -0.00000058  1.0
  Dy  Dy3  1  0.66664580  0.33332580  0.00000154  1.0
  Dy  Dy4  1  0.76356100  0.76356367  0.24999955  1.0
  Dy  Dy5  1  0.23644786  0.99999591  0.25000063  1.0
  Dy  Dy6  1  -0.00000835  0.23642877  0.25000020  1.0
  Dy  Dy7  1  0.23643877  0.23643629  0.74999943  1.0
  Dy  Dy8  1  0.76355191  0.00000388  0.74999999  1.0
  Dy  Dy9  1  0.00000848  0.76357134  0.75000011  1.0
  Tl  Tl10  1  0.40275313  0.40273776  0.25000044  1.0
  Tl  Tl11  1  0.59723116  -0.00000148  0.25000025  1.0
  Tl  Tl12  1  0.00001237  0.59725342  0.25000026  1.0
  Tl  Tl13  1  0.59724666  0.59726241  0.75000023  1.0
  Tl  Tl14  1  0.40276892  0.00000144  0.75000007  1.0
  Tl  Tl15  1  -0.00001206  0.40274636  0.75000005  1.0

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