Er5Tl3

传统材料 TRA

MP-ID: mp-1105965 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Er5Tl3

MP-ID

mp-1105965

Elements

Sites

Density

10.7667

g/cm³

Volume

447.09

Å³

Cell a

6.5575

Cell b

8.8728

Cell c

8.8729

α Angle

120.00

β Angle

90.00

γ Angle

90.00

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
11.52	7.6842	11.1	(0,0,0,1)
11.52	7.6842	11.0	(0,1,-1,0)
11.52	7.6841	11.0	(0,1,-1,-1)
20.01	4.4365	1.3	(0,1,-1,1)
20.01	4.4365	1.3	(0,1,-1,-2)
20.01	4.4364	1.3	(0,2,-2,-1)
24.22	3.6745	6.2	(1,1,-2,1)
24.22	3.6745	6.2	(1,1,-2,-2)
24.22	3.6745	6.2	(1,2,-3,-1)
27.20	3.2787	98.9	(2,0,-2,0)
29.62	3.0157	15.1	(2,0,-2,1)
29.62	3.0157	15.1	(2,1,-3,0)
29.62	3.0157	15.1	(2,1,-3,-1)
30.79	2.9044	19.8	(0,1,-1,2)
30.79	2.9044	19.8	(0,2,-2,1)
30.79	2.9044	19.8	(0,1,-1,-3)
30.79	2.9043	19.7	(0,2,-2,-3)
30.79	2.9043	19.8	(0,3,-3,-1)
30.79	2.9043	19.7	(0,3,-3,-2)
33.75	2.6556	74.5	(1,1,-2,2)
33.75	2.6555	74.5	(1,2,-3,1)
33.75	2.6555	74.5	(1,-1,0,3)
33.75	2.6555	74.5	(1,-2,1,3)
33.75	2.6555	74.5	(1,3,-4,-1)

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Energy Properties

Formation Energy/atom

-0.28900

eV/atom

Energy/atom

-4.03313

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.5669

eV/atom

Volume/atom

27.94

Å³

c/a Ratio

1.3531

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

Er · 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

Er · 0.625

Related Tasks

Related computation task IDs (5)

aaadotmi aaadqyxj aaaeljar aaaetmzj aaafbtli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105965

Reference Citation

The crystal structure and related material properties of Er5Tl3 were obtained from the Materials Project database (MP-ID: mp-1105965, 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_Er5Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55745049
_cell_length_b   8.87284045
_cell_length_c   8.87291380
_cell_angle_alpha   119.99936749
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Tl3
_chemical_formula_sum   'Er10 Tl6'
_cell_volume   447.09246873
_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
  Er  Er0  1  0.49999532  0.33328558  0.66657656  1.0
  Er  Er1  1  0.49999425  0.66669878  0.33342236  1.0
  Er  Er2  1  0.99999532  0.66671442  0.33342344  1.0
  Er  Er3  1  0.99999425  0.33330122  0.66657764  1.0
  Er  Er4  1  0.75001015  0.23567601  0.00000264  1.0
  Er  Er5  1  0.75000193  0.76433175  0.76428448  1.0
  Er  Er6  1  0.75000339  0.00004967  0.23570983  1.0
  Er  Er7  1  0.25001015  0.76432399  0.99999736  1.0
  Er  Er8  1  0.25000193  0.23566825  0.23571552  1.0
  Er  Er9  1  0.25000339  0.99995033  0.76429017  1.0
  Tl  Tl10  1  0.74999536  0.59819343  0.00000011  1.0
  Tl  Tl11  1  0.74999944  0.40182150  0.40181760  1.0
  Tl  Tl12  1  0.74999915  0.00000321  0.59818094  1.0
  Tl  Tl13  1  0.24999536  0.40180657  -0.00000011  1.0
  Tl  Tl14  1  0.24999944  0.59817850  0.59818240  1.0
  Tl  Tl15  1  0.24999915  -0.00000321  0.40181906  1.0

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