RbEu(PO3)4

高熵材料 HEA

MP-ID: mp-1019728 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

RbEu(PO3)4

MP-ID

mp-1019728

Elements

Sites

Density

3.5150

g/cm³

Volume

1,045.58

Å³

Cell a

9.1508

Cell b

10.6597

Cell c

13.0458

α Angle

55.25

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
10.10	8.7584	21.6	(0,1,0)
12.72	6.9596	2.7	(1,0,1)
12.99	6.8138	2.6	(1,1,1)
13.59	6.5144	7.9	(0,1,2)
14.00	6.3273	38.3	(1,1,0)
16.54	5.3595	25.8	(0,0,2)
16.71	5.3070	48.7	(1,1,2)
17.37	5.1040	2.9	(0,2,2)
19.00	4.6714	4.8	(1,1,-1)
19.19	4.6247	17.0	(1,0,2)
19.40	4.5754	3.3	(2,0,0)
20.28	4.3792	56.6	(0,2,0)
21.11	4.2081	1.1	(2,0,1)
21.28	4.1752	3.2	(2,1,1)
21.92	4.0554	29.8	(2,1,0)
22.51	3.9502	2.3	(1,2,0)
23.00	3.8668	4.1	(1,1,3)
23.46	3.7916	16.2	(1,2,3)
23.76	3.7442	14.6	(2,1,2)
23.90	3.7233	17.9	(0,1,-2)
25.07	3.5515	39.4	(0,3,2)
25.45	3.4996	31.1	(2,1,-1)
25.60	3.4798	14.3	(2,0,2)
25.87	3.4436	1.9	(2,2,1)

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Energy Properties

Formation Energy/atom

-2.78953

eV/atom

Energy/atom

-7.91764

eV/atom

Energy above Hull

0.0226

eV/atom

Uncorrected Energy

-7.4596

eV/atom

Volume/atom

14.52

Å³

c/a Ratio

1.4256

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.222

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8410

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgbtb aaadrquo aaaebinz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019728

Reference Citation

The crystal structure and related material properties of RbEu(PO3)4 were obtained from the Materials Project database (MP-ID: mp-1019728, 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_RbEu(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15081600
_cell_length_b   10.65966300
_cell_length_c   13.04578658
_cell_angle_alpha   55.24947145
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbEu(PO3)4
_chemical_formula_sum   'Rb4 Eu4 P16 O48'
_cell_volume   1045.57701865
_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
  Rb  Rb0  1  0.43427100  0.75790000  0.04145000  1.0
  Rb  Rb1  1  0.06572900  0.75790000  0.54145000  1.0
  Rb  Rb2  1  0.56572900  0.24210000  0.95855000  1.0
  Rb  Rb3  1  0.93427100  0.24210000  0.45855000  1.0
  Eu  Eu4  1  0.72625500  0.68392500  0.31585100  1.0
  Eu  Eu5  1  0.77374500  0.68392500  0.81585100  1.0
  Eu  Eu6  1  0.27374500  0.31607500  0.68414900  1.0
  Eu  Eu7  1  0.22625500  0.31607500  0.18414900  1.0
  P  P8  1  0.32707400  0.67974800  0.36033900  1.0
  P  P9  1  0.17292600  0.67974800  0.86033900  1.0
  P  P10  1  0.67292600  0.32025200  0.63966100  1.0
  P  P11  1  0.82707400  0.32025200  0.13966100  1.0
  P  P12  1  0.52841900  0.02723100  0.72362000  1.0
  P  P13  1  0.97158100  0.02723100  0.22362000  1.0
  P  P14  1  0.47158100  0.97276900  0.27638000  1.0
  P  P15  1  0.02841900  0.97276900  0.77638000  1.0
  P  P16  1  0.89675900  0.80096200  0.02165900  1.0
  P  P17  1  0.60324100  0.80096200  0.52165900  1.0
  P  P18  1  0.10324100  0.19903800  0.97834100  1.0
  P  P19  1  0.39675900  0.19903800  0.47834100  1.0
  P  P20  1  0.09409100  0.61551800  0.24040000  1.0
  P  P21  1  0.40590900  0.61551800  0.74040000  1.0
  P  P22  1  0.90590900  0.38448200  0.75960000  1.0
  P  P23  1  0.59409100  0.38448200  0.25960000  1.0
  O  O24  1  0.59510900  0.87132000  0.80272900  1.0
  O  O25  1  0.90489100  0.87132000  0.30272900  1.0
  O  O26  1  0.40489100  0.12868000  0.19727100  1.0
  O  O27  1  0.09510900  0.12868000  0.69727100  1.0
  O  O28  1  0.45867600  0.04343100  0.60163600  1.0
  O  O29  1  0.04132400  0.04343100  0.10163600  1.0
  O  O30  1  0.54132400  0.95656900  0.39836400  1.0
  O  O31  1  0.95867600  0.95656900  0.89836400  1.0
  O  O32  1  0.41810200  0.06852000  0.78549500  1.0
  O  O33  1  0.08189800  0.06852000  0.28549500  1.0
  O  O34  1  0.58189800  0.93148000  0.21450500  1.0
  O  O35  1  0.91810200  0.93148000  0.71450500  1.0
  O  O36  1  0.46635200  0.63804000  0.32580600  1.0
  O  O37  1  0.03364800  0.63804000  0.82580600  1.0
  O  O38  1  0.53364800  0.36196000  0.67419400  1.0
  O  O39  1  0.96635200  0.36196000  0.17419400  1.0
  O  O40  1  0.65825000  0.69914900  0.48496000  1.0
  O  O41  1  0.84175000  0.69914900  0.98496000  1.0
  O  O42  1  0.34175000  0.30085100  0.51504000  1.0
  O  O43  1  0.15825000  0.30085100  0.01504000  1.0
  O  O44  1  0.79314100  0.83703200  0.09088000  1.0
  O  O45  1  0.70685900  0.83703200  0.59088000  1.0
  O  O46  1  0.20685900  0.16296800  0.90912000  1.0
  O  O47  1  0.29314100  0.16296800  0.40912000  1.0
  O  O48  1  0.74121100  0.42372200  0.51387100  1.0
  O  O49  1  0.75878900  0.42372200  0.01387100  1.0
  O  O50  1  0.25878900  0.57627800  0.48612900  1.0
  O  O51  1  0.24121100  0.57627800  0.98612900  1.0
  O  O52  1  0.20811800  0.72421200  0.25146000  1.0
  O  O53  1  0.29188200  0.72421200  0.75146000  1.0
  O  O54  1  0.79188200  0.27578800  0.74854000  1.0
  O  O55  1  0.70811800  0.27578800  0.24854000  1.0
  O  O56  1  0.05029500  0.73615900  0.09619300  1.0
  O  O57  1  0.44970500  0.73615900  0.59619300  1.0
  O  O58  1  0.94970500  0.26384100  0.90380700  1.0
  O  O59  1  0.55029500  0.26384100  0.40380700  1.0
  O  O60  1  0.67667500  0.51420900  0.24639300  1.0
  O  O61  1  0.82332500  0.51420900  0.74639300  1.0
  O  O62  1  0.32332500  0.48579100  0.75360700  1.0
  O  O63  1  0.17667500  0.48579100  0.25360700  1.0
  O  O64  1  0.96443600  0.57860000  0.32363500  1.0
  O  O65  1  0.53556400  0.57860000  0.82363500  1.0
  O  O66  1  0.03556400  0.42140000  0.67636500  1.0
  O  O67  1  0.46443600  0.42140000  0.17636500  1.0
  O  O68  1  0.65857200  0.15381100  0.66295600  1.0
  O  O69  1  0.84142800  0.15381100  0.16295600  1.0
  O  O70  1  0.34142800  0.84618900  0.33704400  1.0
  O  O71  1  0.15857200  0.84618900  0.83704400  1.0

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