Navigation

HEAS Data Platform · Materials Science Database

Th3P4

Elasticity Data ELA

MP-ID: mp-1347 · Space group: I-43d (#220)

Basic Information

Formula
Th3P4
MP-ID
mp-1347
Elements
2
Sites
14
Density
8.3501
g/cm³
Volume
326.14
ų
Cell a
7.5106
Å
Cell b
7.5106
Å
Cell c
7.5106
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43d
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
25.15 3.5405 50.0 (1,-2,0)
25.15 3.5405 100.0 (2,-1,-1)
29.12 3.0662 15.6 (2,0,0)
32.65 2.7425 95.8 (2,1,-1)
38.85 2.3178 61.6 (3,0,-1)
41.66 2.1681 2.8 (2,2,-2)
46.85 1.9392 51.5 (3,1,-1)
49.28 1.8490 5.6 (1,-4,1)
49.28 1.8490 27.9 (4,-1,-2)
51.63 1.7703 9.6 (4,0,-2)
53.91 1.7008 26.0 (1,0,-4)
53.91 1.7008 16.9 (4,0,-3)
58.27 1.5834 10.0 (3,2,-1)
58.27 1.5834 2.6 (3,-1,2)
60.38 1.5331 2.6 (4,0,0)
66.46 1.4069 45.3 (5,0,-2)
68.42 1.3713 6.9 (4,2,-2)
70.35 1.3382 18.2 (5,0,-1)
74.16 1.2787 1.1 (2,4,-1)
74.16 1.2787 5.5 (4,2,-1)
76.03 1.2518 9.9 (6,-2,-2)
79.73 1.2027 1.9 (1,5,-1)
79.73 1.2027 9.4 (5,1,-1)
81.57 1.1802 33.6 (6,-1,-1)
Get direct link

Energy Properties

Formation Energy/atom
-1.61349
eV/atom
Energy/atom
-38.24693
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.2469
eV/atom
Volume/atom
23.30
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.262
eV
Direct Gap
No
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
108.466
GPa
GVRH
57.835
GPa
Young's Modulus E
147.321
GPa
Poisson Ratio ν
0.274
Pugh Ratio K/G
1.875
Vickers Hardness Est.
7.289
GPa
Ductility
Brittle
Anisotropy
0.009
Lame λ
69.909
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0090
Homogeneous Poisson ν
0.2740
Debye Temperature
573.3
K
Sound Velocity
2,930.0
m/s
Homogeneity
0.2740

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1347
Reference Citation

The crystal structure and related material properties of Th3P4 were obtained from the Materials Project database (MP-ID: mp-1347, 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_Th3P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51062591
_cell_length_b   7.51062614
_cell_length_c   7.51062597
_cell_angle_alpha   109.47122017
_cell_angle_beta   109.47122079
_cell_angle_gamma   109.47121989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3P4
_chemical_formula_sum   'Th6 P8'
_cell_volume   326.14184610
_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
  Th  Th0  1  0.25000000  0.62500000  0.37500000  1.0
  Th  Th1  1  0.37500000  0.25000000  0.62500000  1.0
  Th  Th2  1  0.12500000  0.75000000  0.87500000  1.0
  Th  Th3  1  0.87500000  0.12500000  0.75000000  1.0
  Th  Th4  1  0.62500000  0.37500000  0.25000000  1.0
  Th  Th5  1  0.75000000  0.87500000  0.12500000  1.0
  P  P6  1  0.15633559  0.15633559  0.15633559  1.0
  P  P7  1  0.84366441  0.50000000  -0.00000000  1.0
  P  P8  1  0.00000000  0.84366441  0.50000000  1.0
  P  P9  1  0.50000000  -0.00000000  0.84366441  1.0
  P  P10  1  0.00000000  0.34366441  0.50000000  1.0
  P  P11  1  0.50000000  -0.00000000  0.34366441  1.0
  P  P12  1  0.34366441  0.50000000  -0.00000000  1.0
  P  P13  1  0.65633559  0.65633559  0.65633559  1.0
Get direct link