Ac9Tb7(HoPb4)4

高熵材料 HEA

MP-ID: mp-3295562 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ac9Tb7(HoPb4)4

MP-ID

mp-3295562

Elements

Sites

Density

9.9726

g/cm³

Volume

1,187.29

Å³

Cell a

8.4918

Cell b

16.2650

Cell c

8.5964

α Angle

90.21

β Angle

90.01

γ Angle

89.64

Space Group

Point Group

Crystal System

Triclinic

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
10.88	8.1323	5.7	(0,2,0)
14.66	6.0414	1.1	(1,0,-1)
14.66	6.0409	1.4	(1,0,1)
18.28	4.8539	1.3	(1,2,1)
18.31	4.8448	1.3	(1,-2,1)
18.36	4.8335	1.8	(1,-2,-1)
19.32	4.5932	2.0	(0,3,-1)
19.39	4.5783	3.1	(0,3,1)
21.86	4.0661	1.2	(0,4,0)
21.95	4.0491	4.8	(1,3,-1)
22.01	4.0388	6.1	(1,3,1)
22.05	4.0310	5.9	(1,-3,1)
22.11	4.0210	4.1	(1,-3,-1)
23.19	3.8351	2.8	(1,0,-2)
23.19	3.8348	4.2	(1,0,2)
23.37	3.8069	1.1	(2,0,-1)
23.37	3.8057	1.8	(0,2,-2)
23.45	3.7944	3.8	(0,2,2)
23.81	3.7377	1.9	(1,1,-2)
23.84	3.7327	1.4	(1,-1,2)
23.84	3.7321	1.1	(1,1,2)
23.99	3.7098	2.2	(2,1,1)
24.03	3.7032	1.5	(2,-1,1)
24.05	3.7008	2.0	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.78623

eV/atom

Energy/atom

-52.68651

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-52.6865

eV/atom

Volume/atom

32.98

Å³

c/a Ratio

1.0123

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0783

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2695

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5550

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.811%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5995

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9158

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnck

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295562

Reference Citation

The crystal structure and related material properties of Ac9Tb7(HoPb4)4 were obtained from the Materials Project database (MP-ID: mp-3295562, 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_Ac9Tb7(HoPb4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49174662
_cell_length_b   16.26495008
_cell_length_c   8.59643781
_cell_angle_alpha   90.20620397
_cell_angle_beta   90.00646949
_cell_angle_gamma   89.63936382
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac9Tb7(HoPb4)4
_chemical_formula_sum   'Ac9 Tb7 Ho4 Pb16'
_cell_volume   1187.29016504
_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  0.14643543  0.61813913  0.34383079  1.0
  Ac  Ac1  1  0.48249262  0.59775588  0.67699097  1.0
  Ac  Ac2  1  0.98070891  0.90768934  0.82331380  1.0
  Ac  Ac3  1  0.51807323  0.09544847  0.32240946  1.0
  Ac  Ac4  1  0.01576719  0.40105523  0.17753168  1.0
  Ac  Ac5  1  0.51738543  0.40099673  0.32587058  1.0
  Ac  Ac6  1  0.01940208  0.09603285  0.17689639  1.0
  Ac  Ac7  1  0.48186381  0.90516277  0.67864816  1.0
  Ac  Ac8  1  0.98340768  0.59586171  0.82282129  1.0
  Tb  Tb9  1  0.64622765  0.62755373  0.15821341  1.0
  Tb  Tb10  1  0.14460690  0.87838996  0.34778218  1.0
  Tb  Tb11  1  0.35570028  0.12319338  0.84733942  1.0
  Tb  Tb12  1  0.85517012  0.37614317  0.65286488  1.0
  Tb  Tb13  1  0.35593673  0.37005819  0.84331658  1.0
  Tb  Tb14  1  0.85601216  0.12319685  0.65315498  1.0
  Tb  Tb15  1  0.64396803  0.88021718  0.15128975  1.0
  Ho  Ho16  1  0.80568188  0.75302723  0.49472099  1.0
  Ho  Ho17  1  0.30987068  0.75501034  0.00392210  1.0
  Ho  Ho18  1  0.19199596  0.24710926  0.50586730  1.0
  Ho  Ho19  1  0.69197624  0.24742691  0.99451157  1.0
  Pb  Pb20  1  0.68986330  0.45405894  0.95389412  1.0
  Pb  Pb21  1  0.19710217  0.04726109  0.54805547  1.0
  Pb  Pb22  1  0.30218578  0.95451301  0.04787697  1.0
  Pb  Pb23  1  0.78972388  0.54429731  0.45483749  1.0
  Pb  Pb24  1  0.32439928  0.54120110  0.03497268  1.0
  Pb  Pb25  1  0.80311962  0.95402881  0.45236591  1.0
  Pb  Pb26  1  0.69656449  0.04843518  0.95177603  1.0
  Pb  Pb27  1  0.19516941  0.44569144  0.55456824  1.0
  Pb  Pb28  1  0.45482568  0.75700160  0.36046793  1.0
  Pb  Pb29  1  0.94821668  0.75459192  0.13185274  1.0
  Pb  Pb30  1  0.55123381  0.24724685  0.63727293  1.0
  Pb  Pb31  1  0.04586432  0.24980485  0.86259218  1.0
  Pb  Pb32  1  0.67102826  0.75106759  0.85240306  1.0
  Pb  Pb33  1  0.16893459  0.75305471  0.65381594  1.0
  Pb  Pb34  1  0.32922323  0.24883415  0.14837915  1.0
  Pb  Pb35  1  0.82986151  0.24944417  0.35357188  1.0

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