Y5Bi2P

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293478 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Y5Bi2P

MP-ID

mp-3293478

Elements

Sites

Density

6.7651

g/cm³

Volume

877.23

Å³

Cell a

8.0468

Cell b

8.9340

Cell c

12.2022

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.18	6.7176	19.2	(1,0,1)
14.52	6.1011	8.6	(0,0,2)
18.25	4.8617	8.7	(1,0,2)
19.88	4.4670	16.5	(0,2,0)
22.09	4.0234	7.2	(2,0,0)
23.28	3.8211	12.9	(2,0,1)
23.92	3.7197	5.3	(1,2,1)
24.52	3.6300	17.2	(1,0,3)
24.70	3.6042	3.0	(0,2,2)
25.35	3.5132	1.4	(2,1,1)
26.54	3.3588	2.4	(2,0,2)
28.39	3.1440	1.4	(2,1,2)
30.79	2.9037	100.0	(2,2,1)
31.27	2.8604	7.5	(2,0,3)
31.36	2.8525	41.2	(1,0,4)
31.76	2.8171	99.8	(1,2,3)
32.05	2.7929	7.3	(1,3,0)
32.90	2.7225	2.5	(1,3,1)
33.38	2.6846	29.5	(2,2,2)
34.23	2.6197	11.1	(3,0,1)
35.35	2.5395	2.5	(1,3,2)
35.64	2.5192	14.6	(0,2,4)
36.60	2.4555	22.2	(3,0,2)
37.41	2.4041	7.8	(1,2,4)

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Energy Properties

Formation Energy/atom

-1.03822

eV/atom

Energy/atom

-29.48505

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4851

eV/atom

Volume/atom

27.41

Å³

c/a Ratio

1.5164

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.125

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.2146

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.762%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4176

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.356

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293478

Reference Citation

The crystal structure and related material properties of Y5Bi2P were obtained from the Materials Project database (MP-ID: mp-3293478, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Y5Bi2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04683429
_cell_length_b   8.93402875
_cell_length_c   12.20221591
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Bi2P
_chemical_formula_sum   'Y20 Bi8 P4'
_cell_volume   877.22521877
_cell_formula_units_Z   4
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
  Y  Y0  1  0.85559185  0.75000000  0.79704682  1.0
  Y  Y1  1  0.14440815  0.25000000  0.20295318  1.0
  Y  Y2  1  0.35559185  0.25000000  0.70295318  1.0
  Y  Y3  1  0.64440815  0.75000000  0.29704682  1.0
  Y  Y4  1  0.37664756  0.75000000  0.70073504  1.0
  Y  Y5  1  0.62335244  0.25000000  0.29926496  1.0
  Y  Y6  1  0.87664756  0.25000000  0.79926496  1.0
  Y  Y7  1  0.12335244  0.75000000  0.20073504  1.0
  Y  Y8  1  0.96158790  0.75000000  0.50074232  1.0
  Y  Y9  1  0.03841210  0.25000000  0.49925768  1.0
  Y  Y10  1  0.46158790  0.25000000  0.99925768  1.0
  Y  Y11  1  0.53841210  0.75000000  0.00074232  1.0
  Y  Y12  1  0.68261850  0.04819329  0.56376483  1.0
  Y  Y13  1  0.31738150  0.95180671  0.43623517  1.0
  Y  Y14  1  0.18261850  0.95180671  0.93623517  1.0
  Y  Y15  1  0.31738150  0.54819329  0.43623517  1.0
  Y  Y16  1  0.81738150  0.04819329  0.06376483  1.0
  Y  Y17  1  0.68261850  0.45180671  0.56376483  1.0
  Y  Y18  1  0.81738150  0.45180671  0.06376483  1.0
  Y  Y19  1  0.18261850  0.54819329  0.93623517  1.0
  Bi  Bi20  1  0.57886450  0.49069942  0.82741044  1.0
  Bi  Bi21  1  0.42113550  0.50930058  0.17258956  1.0
  Bi  Bi22  1  0.07886450  0.50930058  0.67258956  1.0
  Bi  Bi23  1  0.42113550  0.99069942  0.17258956  1.0
  Bi  Bi24  1  0.92113550  0.49069942  0.32741044  1.0
  Bi  Bi25  1  0.57886450  0.00930058  0.82741044  1.0
  Bi  Bi26  1  0.92113550  0.00930058  0.32741044  1.0
  Bi  Bi27  1  0.07886450  0.99069942  0.67258956  1.0
  P  P28  1  0.56995147  0.75000000  0.51317329  1.0
  P  P29  1  0.43004853  0.25000000  0.48682671  1.0
  P  P30  1  0.06995147  0.25000000  0.98682671  1.0
  P  P31  1  0.93004853  0.75000000  0.01317329  1.0

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