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Ho8Ta3Si16Mo9

High-Entropy Materials HEA

MP-ID: mp-3297259 · Space group: C2 (#5)

Basic Information

Formula
Ho8Ta3Si16Mo9
MP-ID
mp-3297259
Elements
4
Sites
36
Density
8.7075
g/cm³
Volume
605.50
ų
Cell a
6.8841
Å
Cell b
6.8841
Å
Cell c
12.7769
Å
α Angle
90.04
°
β Angle
89.96
°
γ Angle
89.69
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
6.92 12.7769 3.7 (0,0,1)
12.86 6.8840 2.3 (1,0,0)
13.86 6.3884 1.2 (0,0,2)
14.61 6.0623 2.5 (1,0,1)
14.62 6.0584 8.4 (1,0,-1)
18.27 4.8548 3.0 (1,-1,0)
18.94 4.6845 1.5 (1,0,2)
18.96 4.6810 1.1 (1,0,-2)
19.47 4.5595 18.6 (1,1,1)
19.55 4.5398 18.7 (1,-1,1)
19.57 4.5366 7.3 (1,-1,-1)
22.93 3.8784 13.6 (1,1,2)
23.00 3.8673 4.6 (1,-1,2)
23.02 3.8633 4.8 (1,-1,-2)
24.59 3.6206 1.6 (1,0,-3)
25.89 3.4420 2.0 (2,0,0)
26.82 3.3242 4.1 (0,2,-1)
26.82 3.3242 4.1 (2,0,1)
26.83 3.3229 5.7 (2,0,-1)
27.80 3.2090 26.2 (1,1,3)
27.85 3.2033 12.6 (1,-1,3)
27.88 3.1999 19.0 (1,-1,-3)
27.93 3.1942 18.1 (0,0,4)
28.94 3.0852 6.7 (2,1,0)
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Energy Properties

Formation Energy/atom
-0.73724
eV/atom
Energy/atom
-22.51097
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.5110
eV/atom
Volume/atom
16.82
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2483
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3784
J/mol·K
Ω Parameter
1.0675
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.320%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3410
smaller = more stable mixing
VEC
6.139
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.741
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9005
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297259
Reference Citation

The crystal structure and related material properties of Ho8Ta3Si16Mo9 were obtained from the Materials Project database (MP-ID: mp-3297259, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ho8Ta3Si16Mo9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88411416
_cell_length_b   6.88411477
_cell_length_c   12.77687425
_cell_angle_alpha   90.04306099
_cell_angle_beta   89.95694190
_cell_angle_gamma   89.69346507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho8Ta3Si16Mo9
_chemical_formula_sum   'Ho8 Ta3 Si16 Mo9'
_cell_volume   605.50024664
_cell_formula_units_Z   1
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  0.33773560  0.99904892  0.46887492  1.0
  Ho  Ho1  1  0.50002327  0.83731674  0.71953535  1.0
  Ho  Ho2  1  0.49729504  0.16373635  0.21742176  1.0
  Ho  Ho3  1  0.83731674  0.50002327  0.28046465  1.0
  Ho  Ho4  1  0.16373635  0.49729504  0.78257824  1.0
  Ho  Ho5  1  0.66103588  0.00217714  0.96867109  1.0
  Ho  Ho6  1  0.99904892  0.33773560  0.53112508  1.0
  Ho  Ho7  1  0.00217714  0.66103588  0.03132891  1.0
  Ta  Ta8  1  0.16918833  0.83264059  0.24837717  1.0
  Ta  Ta9  1  0.83264059  0.16918833  0.75162283  1.0
  Ta  Ta10  1  0.66744186  0.66744186  0.50000000  1.0
  Si  Si11  1  0.20458861  0.12699308  0.68325406  1.0
  Si  Si12  1  0.37655740  0.69747176  0.93467100  1.0
  Si  Si13  1  0.62655201  0.29546397  0.43287096  1.0
  Si  Si14  1  0.69747176  0.37655740  0.06532900  1.0
  Si  Si15  1  0.29546397  0.62655201  0.56712904  1.0
  Si  Si16  1  0.79404866  0.87452790  0.18321749  1.0
  Si  Si17  1  0.12699308  0.20458861  0.31674594  1.0
  Si  Si18  1  0.87452790  0.79404866  0.81678251  1.0
  Si  Si19  1  0.28747739  0.96722028  0.05992835  1.0
  Si  Si20  1  0.53894605  0.79187473  0.31344015  1.0
  Si  Si21  1  0.45879521  0.21072569  0.81536440  1.0
  Si  Si22  1  0.79187473  0.53894605  0.68655985  1.0
  Si  Si23  1  0.21072569  0.45879521  0.18463560  1.0
  Si  Si24  1  0.70840688  0.03918766  0.56323701  1.0
  Si  Si25  1  0.96722028  0.28747739  0.94007165  1.0
  Si  Si26  1  0.03918766  0.70840688  0.43676299  1.0
  Mo  Mo27  1  0.33225050  0.33225050  1.00000000  1.0
  Mo  Mo28  1  0.15940289  0.00025218  0.87179555  1.0
  Mo  Mo29  1  0.49459256  0.66970971  0.12591367  1.0
  Mo  Mo30  1  0.50492117  0.33881335  0.62456229  1.0
  Mo  Mo31  1  0.66970971  0.49459256  0.87408633  1.0
  Mo  Mo32  1  0.33881335  0.50492117  0.37543771  1.0
  Mo  Mo33  1  0.83980180  0.99377985  0.37444735  1.0
  Mo  Mo34  1  0.00025218  0.15940289  0.12820445  1.0
  Mo  Mo35  1  0.99377985  0.83980180  0.62555265  1.0
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