Ho5Tl3

Traditional Materials TRA

MP-ID: mp-1181055 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ho5Tl3

MP-ID

mp-1181055

Elements

Sites

Density

10.5069

g/cm³

Volume

454.47

Å³

Cell a

8.9176

Cell b

8.9175

Cell c

6.5991

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
11.46	7.7228	11.8	(1,-1,0,0)
11.46	7.7228	11.8	(1,0,-1,0)
11.46	7.7227	11.8	(0,1,-1,0)
19.91	4.4588	1.5	(2,-1,-1,0)
19.91	4.4588	1.5	(1,-2,1,0)
19.91	4.4587	1.5	(1,1,-2,0)
24.09	3.6945	6.5	(2,-1,-1,1)
24.09	3.6945	6.5	(1,-2,1,1)
24.09	3.6945	6.5	(1,1,-2,1)
27.02	3.2996	99.9	(0,0,0,2)
29.44	3.0342	14.4	(1,-1,0,2)
29.44	3.0342	14.4	(1,0,-1,2)
29.44	3.0342	14.4	(0,1,-1,2)
30.63	2.9190	19.4	(3,-2,-1,0)
30.63	2.9190	19.4	(3,-1,-2,0)
30.63	2.9190	19.4	(2,-3,1,0)
30.63	2.9189	19.4	(1,-3,2,0)
30.63	2.9189	19.4	(2,1,-3,0)
30.63	2.9189	19.4	(1,2,-3,0)
33.57	2.6695	74.2	(3,-2,-1,1)
33.57	2.6695	74.1	(3,-1,-2,1)
33.57	2.6695	74.2	(2,-3,1,1)
33.57	2.6695	74.1	(1,-3,2,1)
33.57	2.6695	74.2	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-0.43584

eV/atom

Energy/atom

-40.92892

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.9289

eV/atom

Volume/atom

28.40

Å³

c/a Ratio

0.7400

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.599

Family

Binary Alloy

Matrix Element

Ho · 0.625

Related Tasks

Related computation task IDs (5)

aaadnnid aaadrfgz aaaelcwd aaaetlnl aaafwuwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1181055

Reference Citation

The crystal structure and related material properties of Ho5Tl3 were obtained from the Materials Project database (MP-ID: mp-1181055, 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_Ho5Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91756965
_cell_length_b   8.91751191
_cell_length_c   6.59912440
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00072295
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho5Tl3
_chemical_formula_sum   'Ho10 Tl6'
_cell_volume   454.46871402
_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
  Ho  Ho0  1  0.66665844  0.33334283  0.50000202  1.0
  Ho  Ho1  1  0.33334156  0.66665817  0.49999798  1.0
  Ho  Ho2  1  0.33334156  0.66665717  0.00000202  1.0
  Ho  Ho3  1  0.66665844  0.33334183  -0.00000202  1.0
  Ho  Ho4  1  0.76351398  0.76351397  0.24999700  1.0
  Ho  Ho5  1  0.23646430  0.99999270  0.25000200  1.0
  Ho  Ho6  1  0.99999851  0.23646429  0.25000200  1.0
  Ho  Ho7  1  0.23648602  0.23648603  0.74999700  1.0
  Ho  Ho8  1  0.76353570  0.00000730  0.75000200  1.0
  Ho  Ho9  1  0.00000149  0.76353571  0.75000200  1.0
  Tl  Tl10  1  0.40228405  0.40229245  0.25000100  1.0
  Tl  Tl11  1  0.59771359  -0.00002164  0.24999800  1.0
  Tl  Tl12  1  -0.00001918  0.59771806  0.24999900  1.0
  Tl  Tl13  1  0.59771595  0.59770755  0.75000100  1.0
  Tl  Tl14  1  0.40228641  0.00002164  0.74999800  1.0
  Tl  Tl15  1  0.00001918  0.40228194  0.74999900  1.0

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