Ba3HoTc2O9

High-Entropy Materials HEA

MP-ID: mp-3294916 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ba3HoTc2O9

MP-ID

mp-3294916

Elements

Sites

Density

6.9595

g/cm³

Volume

437.55

Å³

Cell a

5.9295

Cell b

5.9293

Cell c

14.3684

α Angle

90.00

β Angle

90.00

γ Angle

119.98

Space Group

P6_3/mmc

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
17.27	5.1359	2.1	(1,0,-1,0)
17.27	5.1357	2.1	(0,1,-1,0)
17.27	5.1346	2.1	(1,-1,0,0)
18.34	4.8363	3.0	(1,0,-1,1)
18.35	4.8361	3.0	(0,1,-1,1)
18.35	4.8351	3.0	(1,-1,0,1)
21.27	4.1781	2.8	(1,0,-1,2)
21.27	4.1780	2.8	(0,1,-1,2)
21.27	4.1774	2.8	(1,-1,0,2)
25.43	3.5027	20.4	(1,0,-1,3)
25.43	3.5027	20.4	(0,1,-1,3)
25.43	3.5023	20.5	(1,-1,0,3)
30.14	2.9654	100.0	(1,1,-2,0)
30.14	2.9648	99.9	(2,-1,-1,0)
30.14	2.9646	99.9	(1,-2,1,0)
30.37	2.9436	69.9	(1,0,-1,4)
30.37	2.9435	69.9	(0,1,-1,4)
30.37	2.9433	69.9	(1,-1,0,4)
35.81	2.5078	7.7	(1,0,-1,5)
35.81	2.5078	7.7	(0,1,-1,5)
35.81	2.5077	7.6	(1,-1,0,5)
37.56	2.3947	2.4	(0,0,0,6)
39.83	2.2632	16.2	(2,0,-2,3)
39.83	2.2631	16.2	(0,2,-2,3)

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Energy Properties

Formation Energy/atom

-2.72764

eV/atom

Energy/atom

-17.26512

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2651

eV/atom

Volume/atom

14.58

Å³

c/a Ratio

2.4232

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9589

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.696%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0946

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294916

Reference Citation

The crystal structure and related material properties of Ba3HoTc2O9 were obtained from the Materials Project database (MP-ID: mp-3294916, 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_Ba3HoTc2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92949775
_cell_length_b   5.92925440
_cell_length_c   14.36836534
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98397131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3HoTc2O9
_chemical_formula_sum   'Ba6 Ho2 Tc4 O18'
_cell_volume   437.54840991
_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
  Ba  Ba0  1  0.33333405  0.66666487  0.59548315  1.0
  Ba  Ba1  1  0.66666595  0.33333513  0.09548315  1.0
  Ba  Ba2  1  0.66666595  0.33333513  0.40451685  1.0
  Ba  Ba3  1  0.33333405  0.66666487  0.90451685  1.0
  Ba  Ba4  1  0.00006087  0.99996398  0.75000000  1.0
  Ba  Ba5  1  0.99993913  0.00003602  0.25000000  1.0
  Ho  Ho6  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho7  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc8  1  0.66670362  0.33330615  0.66405183  1.0
  Tc  Tc9  1  0.33329638  0.66669385  0.16405183  1.0
  Tc  Tc10  1  0.66670362  0.33330615  0.83594817  1.0
  Tc  Tc11  1  0.33329638  0.66669385  0.33594817  1.0
  O  O12  1  0.17586634  0.82412271  0.08874260  1.0
  O  O13  1  0.17577900  0.35164135  0.08873643  1.0
  O  O14  1  0.64837984  0.82422648  0.08873578  1.0
  O  O15  1  0.35162016  0.17577352  0.58873578  1.0
  O  O16  1  0.82422100  0.64835865  0.91126357  1.0
  O  O17  1  0.82413366  0.17587729  0.58874260  1.0
  O  O18  1  0.82422100  0.64835865  0.58873643  1.0
  O  O19  1  0.17586634  0.82412271  0.41125740  1.0
  O  O20  1  0.64837984  0.82422648  0.41126422  1.0
  O  O21  1  0.35162016  0.17577352  0.91126422  1.0
  O  O22  1  0.82413366  0.17587729  0.91125740  1.0
  O  O23  1  0.17577900  0.35164135  0.41126357  1.0
  O  O24  1  0.49090160  0.98124940  0.25000000  1.0
  O  O25  1  0.50943131  0.49046204  0.75000000  1.0
  O  O26  1  0.98128396  0.49087528  0.75000000  1.0
  O  O27  1  0.01871604  0.50912472  0.25000000  1.0
  O  O28  1  0.49056869  0.50953796  0.25000000  1.0
  O  O29  1  0.50909840  0.01875060  0.75000000  1.0

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