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TmNi2B2C

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-6754 · Space group: I4/mmm (#139)

Basic Information

Formula
TmNi2B2C
MP-ID
mp-6754
Elements
4
Sites
6
Density
8.3093
g/cm³
Volume
63.94
ų
Cell a
5.7938
Å
Cell b
5.7938
Å
Cell c
5.7938
Å
α Angle
144.91
°
β Angle
144.91
°
γ Angle
50.46
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 21)
2θd (Å)Ihkl
16.92 5.2410 4.3 (1,1,-1)
26.91 3.3137 65.9 (1,0,0)
34.22 2.6205 36.8 (2,2,-2)
36.37 2.4702 42.3 (2,1,-1)
36.38 2.4698 2.9 (0,0,1)
40.37 2.2342 100.0 (1,1,0)
50.79 1.7975 14.8 (3,2,-2)
52.39 1.7464 25.5 (1,-1,1)
55.46 1.6569 1.0 (2,0,0)
59.87 1.5450 15.7 (1,0,1)
64.08 1.4533 22.9 (3,1,-1)
65.44 1.4263 24.5 (3,3,-2)
65.45 1.4260 15.4 (2,1,0)
68.13 1.3763 5.1 (4,3,-3)
72.08 1.3102 4.6 (4,4,-4)
75.97 1.2526 9.2 (3,2,-1)
77.26 1.2349 7.7 (0,0,2)
83.55 1.1572 3.1 (2,-1,1)
87.28 1.1171 9.7 (2,2,0)
88.49 1.1049 3.2 (5,4,-4)
88.52 1.1046 3.6 (3,0,0)
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Energy Properties

Formation Energy/atom
-0.52166
eV/atom
Energy/atom
-6.96042
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.9604
eV/atom
Volume/atom
10.66
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0028
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

Elastic Properties

KVRH
154.321
GPa
GVRH
73.834
GPa
Young's Modulus E
191.035
GPa
Poisson Ratio ν
0.294
Pugh Ratio K/G
2.090
Vickers Hardness Est.
7.456
GPa
Ductility
Brittle
Anisotropy
0.630
Lame λ
105.098
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.6546
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.906%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3807
smaller = more stable mixing
VEC
7.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.829
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6300
Homogeneous Poisson ν
0.2940
Debye Temperature
577.9
K
Sound Velocity
3,326.9
m/s
Homogeneity
0.2940

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6754
Reference Citation

The crystal structure and related material properties of TmNi2B2C were obtained from the Materials Project database (MP-ID: mp-6754, 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_TmNi2B2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79376033
_cell_length_b   5.79376033
_cell_length_c   5.79376033
_cell_angle_alpha   144.91258455
_cell_angle_beta   144.91258455
_cell_angle_gamma   50.46481237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmNi2B2C
_chemical_formula_sum   'Tm1 Ni2 B2 C1'
_cell_volume   63.94016945
_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
  Tm  Tm0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.75000000  0.25000000  0.50000000  1.0
  Ni  Ni2  1  0.25000000  0.75000000  0.50000000  1.0
  B  B3  1  0.35800900  0.35800900  0.00000000  1.0
  B  B4  1  0.64199100  0.64199100  0.00000000  1.0
  C  C5  1  0.50000000  0.50000000  0.00000000  1.0
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