Ac7Yb11(PrSi8)2

高熵材料 HEA

MP-ID: mp-3295234 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ac7Yb11(PrSi8)2

MP-ID

mp-3295234

Elements

Sites

Density

7.2284

g/cm³

Volume

970.26

Å³

Cell a

8.0792

Cell b

8.0836

Cell c

14.8568

α Angle

90.23

β Angle

89.85

γ Angle

90.22

Space Group

Point Group

Crystal System

Triclinic

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
10.95	8.0791	2.1	(1,0,0)
11.91	7.4283	1.1	(0,0,2)
12.46	7.1051	1.6	(1,0,1)
12.48	7.0899	1.0	(1,0,-1)
12.49	7.0886	1.6	(0,1,1)
15.48	5.7253	3.4	(1,-1,0)
15.54	5.7035	2.3	(1,1,0)
16.23	5.4613	1.1	(1,0,-2)
16.57	5.3507	3.3	(1,-1,1)
16.62	5.3340	4.2	(1,-1,-1)
16.64	5.3264	3.5	(1,1,-1)
16.66	5.3227	3.3	(1,1,1)
19.53	4.5449	10.7	(1,-1,2)
19.61	4.5261	6.3	(1,1,-2)
19.62	4.5246	10.0	(1,-1,-2)
19.63	4.5216	7.2	(1,1,2)
21.02	4.2269	2.4	(1,0,3)
21.99	4.0418	23.4	(0,2,0)
22.00	4.0396	15.1	(2,0,0)
22.78	3.9040	21.3	(0,2,-1)
22.80	3.9005	23.3	(2,0,1)
22.83	3.8961	19.1	(0,2,1)
22.83	3.8955	29.2	(2,0,-1)
23.70	3.7541	15.8	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.69592

eV/atom

Energy/atom

-30.73685

eV/atom

Energy above Hull

0.0615

eV/atom

Uncorrected Energy

-30.7369

eV/atom

Volume/atom

26.95

Å³

c/a Ratio

1.8389

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.4394

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2017

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9908

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.811%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3961

smaller = more stable mixing

VEC

6.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8668

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295234

Reference Citation

The crystal structure and related material properties of Ac7Yb11(PrSi8)2 were obtained from the Materials Project database (MP-ID: mp-3295234, 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

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Raw CIF Data

# generated using pymatgen
data_Ac7Yb11(PrSi8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.07917751
_cell_length_b   8.08363175
_cell_length_c   14.85678130
_cell_angle_alpha   90.23008209
_cell_angle_beta   89.85312495
_cell_angle_gamma   90.21971157
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac7Yb11(PrSi8)2
_chemical_formula_sum   'Ac7 Yb11 Pr2 Si16'
_cell_volume   970.26484694
_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
  Ac  Ac0  1  0.37039527  0.00870210  0.45401838  1.0
  Ac  Ac1  1  0.48886978  0.86786725  0.70762510  1.0
  Ac  Ac2  1  0.50981642  0.13157402  0.20591222  1.0
  Ac  Ac3  1  0.86472818  0.48974707  0.28871050  1.0
  Ac  Ac4  1  0.13090380  0.51160323  0.79664552  1.0
  Ac  Ac5  1  0.63156002  0.98831320  0.95860853  1.0
  Ac  Ac6  1  0.00842314  0.36869220  0.54275446  1.0
  Yb  Yb7  1  0.31261316  0.32171586  0.99941224  1.0
  Yb  Yb8  1  0.18606243  0.80339846  0.24772940  1.0
  Yb  Yb9  1  0.80850641  0.19152208  0.75290318  1.0
  Yb  Yb10  1  0.68360103  0.68221223  0.49828598  1.0
  Yb  Yb11  1  0.99802570  0.62445050  0.04599228  1.0
  Yb  Yb12  1  0.13100510  0.99267894  0.87643279  1.0
  Yb  Yb13  1  0.50643651  0.63269514  0.12344481  1.0
  Yb  Yb14  1  0.49381755  0.36710558  0.62446341  1.0
  Yb  Yb15  1  0.63598863  0.50841784  0.87901054  1.0
  Yb  Yb16  1  0.36845977  0.49487944  0.37508914  1.0
  Yb  Yb17  1  0.86778035  0.00493116  0.37348818  1.0
  Pr  Pr18  1  0.99906397  0.12632887  0.12504037  1.0
  Pr  Pr19  1  0.00297185  0.87367889  0.62473190  1.0
  Si  Si20  1  0.20961002  0.15645734  0.69444729  1.0
  Si  Si21  1  0.34153765  0.70632200  0.94406619  1.0
  Si  Si22  1  0.65642485  0.29279516  0.44235308  1.0
  Si  Si23  1  0.71302037  0.34464655  0.05930378  1.0
  Si  Si24  1  0.29071541  0.65842578  0.55587231  1.0
  Si  Si25  1  0.79211946  0.84359559  0.19045448  1.0
  Si  Si26  1  0.15612292  0.21146649  0.30815439  1.0
  Si  Si27  1  0.84086933  0.79339693  0.80544753  1.0
  Si  Si28  1  0.28316458  0.91788856  0.05729781  1.0
  Si  Si29  1  0.58022324  0.78581960  0.30630543  1.0
  Si  Si30  1  0.42147815  0.21495136  0.80872388  1.0
  Si  Si31  1  0.78593680  0.57996178  0.69243530  1.0
  Si  Si32  1  0.21417355  0.41987656  0.19269071  1.0
  Si  Si33  1  0.71435115  0.08075189  0.55684278  1.0
  Si  Si34  1  0.92269502  0.29118407  0.94389965  1.0
  Si  Si35  1  0.07853143  0.71194730  0.44140844  1.0

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