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YbBi6(PO5)4

High-Entropy Materials HEA

MP-ID: mp-3297379 · Space group: P-1 (#2)

Basic Information

Formula
YbBi6(PO5)4
MP-ID
mp-3297379
Elements
4
Sites
31
Density
7.5510
g/cm³
Volume
411.41
ų
Cell a
6.8721
Å
Cell b
7.5521
Å
Cell c
9.1670
Å
α Angle
106.87
°
β Angle
94.01
°
γ Angle
112.59
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
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
13.53 6.5468 27.7 (0,1,0)
13.90 6.3692 3.8 (0,1,-1)
14.26 6.2098 10.7 (1,0,0)
14.94 5.9313 12.0 (1,-1,0)
15.80 5.6081 7.7 (1,0,-1)
17.16 5.1677 4.1 (1,-1,1)
19.15 4.6357 2.0 (1,-1,-1)
19.28 4.6028 6.5 (1,0,1)
20.69 4.2929 8.6 (0,0,2)
22.44 3.9615 36.3 (1,1,-1)
24.14 3.6861 11.7 (1,-1,2)
24.27 3.6673 1.6 (1,-2,1)
24.80 3.5903 24.8 (1,-2,0)
25.57 3.4837 7.2 (0,2,-1)
25.89 3.4407 1.3 (1,1,-2)
27.24 3.2734 19.9 (0,2,0)
27.58 3.2342 30.1 (1,0,2)
27.61 3.2310 100.0 (2,-1,-1)
27.97 3.1901 69.2 (1,-2,2)
28.02 3.1846 3.2 (0,2,-2)
28.52 3.1298 61.6 (0,1,2)
28.52 3.1295 4.0 (2,-1,1)
28.74 3.1066 1.8 (1,1,1)
29.45 3.0333 18.1 (0,1,-3)
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Energy Properties

Formation Energy/atom
-2.10646
eV/atom
Energy/atom
-19.62265
eV/atom
Energy above Hull
0.0747
eV/atom
Uncorrected Energy
-19.6227
eV/atom
Volume/atom
13.27
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
0.9880
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002400
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.645
Element Family
Metalloid-Nonmetal
Solute Fraction
0.355
Interstitial Fraction
0.129

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9756
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1110
J/mol·K
Ω Parameter
0.6689
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.572%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7119
smaller = more stable mixing
VEC
4.645
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.633
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7037
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297379
Reference Citation

The crystal structure and related material properties of YbBi6(PO5)4 were obtained from the Materials Project database (MP-ID: mp-3297379, 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_YbBi6(PO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87206510
_cell_length_b   7.55205755
_cell_length_c   9.16696923
_cell_angle_alpha   106.86505846
_cell_angle_beta   94.01342173
_cell_angle_gamma   112.58722176
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbBi6(PO5)4
_chemical_formula_sum   'Yb1 Bi6 P4 O20'
_cell_volume   411.40907324
_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
  Yb  Yb0  1  0.00000000  0.50000000  0.00000000  1.0
  Bi  Bi1  1  0.81435384  0.80085179  0.32565434  1.0
  Bi  Bi2  1  0.33793146  0.63595412  0.51151960  1.0
  Bi  Bi3  1  0.43040877  0.28728534  0.08285631  1.0
  Bi  Bi4  1  0.56959123  0.71271466  0.91714369  1.0
  Bi  Bi5  1  0.66206854  0.36404588  0.48848040  1.0
  Bi  Bi6  1  0.18564616  0.19914821  0.67434566  1.0
  P  P7  1  0.33685859  0.88679031  0.25122274  1.0
  P  P8  1  0.66314141  0.11320969  0.74877726  1.0
  P  P9  1  0.94758436  0.23383987  0.23730676  1.0
  P  P10  1  0.05241564  0.76616013  0.76269324  1.0
  O  O11  1  0.44958341  0.47324690  0.63747351  1.0
  O  O12  1  0.14954618  0.00090081  0.83433997  1.0
  O  O13  1  0.33926334  0.81020143  0.07763385  1.0
  O  O14  1  0.22765758  0.68541805  0.76031383  1.0
  O  O15  1  0.52172704  0.88049305  0.35166744  1.0
  O  O16  1  0.89156046  0.66843155  0.85492793  1.0
  O  O17  1  0.47827296  0.11950695  0.64833256  1.0
  O  O18  1  0.05449731  0.29838456  0.41041866  1.0
  O  O19  1  0.64724746  0.89470351  0.69312658  1.0
  O  O20  1  0.85045382  0.99909919  0.16566003  1.0
  O  O21  1  0.77234242  0.31458195  0.23968617  1.0
  O  O22  1  0.94550269  0.70161544  0.58958134  1.0
  O  O23  1  0.55041659  0.52675310  0.36252649  1.0
  O  O24  1  0.88106407  0.26330447  0.73149603  1.0
  O  O25  1  0.31269978  0.41064380  0.90459893  1.0
  O  O26  1  0.66073666  0.18979857  0.92236615  1.0
  O  O27  1  0.68730022  0.58935620  0.09540107  1.0
  O  O28  1  0.10843954  0.33156845  0.14507207  1.0
  O  O29  1  0.35275254  0.10529649  0.30687342  1.0
  O  O30  1  0.11893593  0.73669553  0.26850397  1.0
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