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ThMnNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3241274 · Space group: Cmmm (#65)

Basic Information

Formula
ThMnNi4
MP-ID
mp-3241274
Elements
3
Sites
6
Density
9.9718
g/cm³
Volume
86.88
ų
Cell a
5.0355
Å
Cell b
4.9442
Å
Cell c
4.0550
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.61
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
20.49 4.3337 27.4 (1,0,0)
20.88 4.2551 6.7 (0,1,0)
21.92 4.0550 31.2 (0,0,1)
30.18 2.9609 100.0 (1,0,1)
30.45 2.9355 51.9 (0,1,1)
35.66 2.5177 26.6 (2,-1,0)
36.35 2.4715 28.6 (1,1,0)
36.35 2.4715 28.6 (1,-2,0)
41.68 2.1668 25.1 (2,0,0)
41.68 2.1668 25.1 (2,-2,0)
42.25 2.1390 78.1 (2,-1,1)
42.49 2.1276 27.2 (0,2,0)
42.85 2.1104 68.3 (1,1,1)
42.85 2.1104 68.3 (1,-2,1)
44.70 2.0275 52.4 (0,0,2)
49.64 1.8364 6.7 (1,0,2)
49.82 1.8303 1.7 (0,1,2)
55.83 1.6468 2.5 (3,-1,0)
56.64 1.6251 2.1 (2,1,0)
58.44 1.5791 12.8 (2,-1,2)
58.92 1.5675 14.3 (1,1,2)
58.92 1.5675 14.3 (1,-2,2)
60.70 1.5257 7.2 (3,-1,1)
60.70 1.5257 7.2 (3,-2,1)
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Energy Properties

Formation Energy/atom
-0.39172
eV/atom
Energy/atom
-23.07263
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.0726
eV/atom
Volume/atom
14.48
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.6893
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.053970
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
3.5657
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.449%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2398
smaller = more stable mixing
VEC
8.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.556
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.751
Family
Ni-based Alloy
Matrix Element
Ni · 0.667

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3241274
Reference Citation

The crystal structure and related material properties of ThMnNi4 were obtained from the Materials Project database (MP-ID: mp-3241274, 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_ThMnNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03545844
_cell_length_b   4.94419531
_cell_length_c   4.05495459
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.61250218
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThMnNi4
_chemical_formula_sum   'Th1 Mn1 Ni4'
_cell_volume   86.88355440
_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
  Th  Th0  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.67208768  0.34417436  0.00000000  1.0
  Ni  Ni3  1  0.32791232  0.65582564  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50000000  1.0
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