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NaHoF4

Elasticity Data ELA

MP-ID: mp-675798 · Space group: I4_1/amd (#141)

Basic Information

Formula
NaHoF4
MP-ID
mp-675798
Elements
3
Sites
12
Density
5.7417
g/cm³
Volume
152.65
ų
Cell a
6.5203
Å
Cell b
6.5203
Å
Cell c
6.5203
Å
α Angle
131.41
°
β Angle
131.41
°
γ Angle
71.16
°
Space Group
I4_1/amd
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 24)
2θd (Å)Ihkl
18.53 4.7875 86.8 (1,0,0)
28.94 3.0855 100.0 (1,1,0)
30.28 2.9521 21.9 (2,1,-1)
33.40 2.6826 11.4 (1,-1,1)
33.81 2.6515 5.4 (2,2,-2)
38.47 2.3403 23.4 (1,0,1)
45.70 1.9853 17.1 (2,1,0)
46.01 1.9726 7.2 (3,2,-2)
47.96 1.8969 23.6 (0,0,2)
48.26 1.8858 46.5 (3,1,-1)
51.84 1.7635 4.3 (2,-1,1)
56.99 1.6160 29.6 (2,0,1)
57.52 1.6023 14.4 (3,3,-2)
57.77 1.5958 4.9 (3,0,0)
58.04 1.5892 8.5 (3,2,-1)
59.96 1.5428 5.4 (2,2,0)
63.09 1.4736 7.5 (1,0,2)
63.84 1.4581 3.2 (4,3,-3)
68.40 1.3715 4.0 (2,1,1)
68.64 1.3673 2.9 (4,1,-1)
70.16 1.3413 6.7 (2,-2,2)
71.11 1.3257 3.3 (4,4,-4)
73.29 1.2916 4.3 (2,-1,2)
73.99 1.2811 3.7 (4,3,-2)
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Energy Properties

Formation Energy/atom
-3.98752
eV/atom
Energy/atom
-6.25381
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1585
eV/atom
Volume/atom
12.72
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
6.860
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
71.340
GPa
GVRH
32.839
GPa
Young's Modulus E
85.412
GPa
Poisson Ratio ν
0.300
Pugh Ratio K/G
2.172
Vickers Hardness Est.
3.221
GPa
Ductility
Brittle
Anisotropy
1.010
Lame λ
49.447
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0100
Homogeneous Poisson ν
0.3000
Debye Temperature
768.4
K
Sound Velocity
2,671.4
m/s
Homogeneity
0.3000

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675798
Reference Citation

The crystal structure and related material properties of NaHoF4 were obtained from the Materials Project database (MP-ID: mp-675798, 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_NaHoF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52030132
_cell_length_b   6.52030132
_cell_length_c   6.52030132
_cell_angle_alpha   131.41098478
_cell_angle_beta   131.41098478
_cell_angle_gamma   71.16091854
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHoF4
_chemical_formula_sum   'Na2 Ho2 F8'
_cell_volume   152.65074013
_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
  Na  Na0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Na  Na1  1  0.75000000  0.25000000  0.50000000  1.0
  Ho  Ho2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ho  Ho3  1  0.25000000  0.75000000  0.50000000  1.0
  F  F4  1  0.60797256  0.12500000  0.98297256  1.0
  F  F5  1  0.87500000  0.39202744  0.01702744  1.0
  F  F6  1  0.37500000  0.39202744  0.51702744  1.0
  F  F7  1  0.14202744  0.62500000  0.01702744  1.0
  F  F8  1  0.37500000  0.85797256  0.98297256  1.0
  F  F9  1  0.87500000  0.85797256  0.48297256  1.0
  F  F10  1  0.14202744  0.12500000  0.51702744  1.0
  F  F11  1  0.60797256  0.62500000  0.48297256  1.0
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