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AcPm(ZnSi)2

高熵材料 HEA

MP-ID: mp-3251258 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
AcPm(ZnSi)2
MP-ID
mp-3251258
Elements
4
Sites
6
Density
6.7961
g/cm³
Volume
136.58
ų
Cell a
6.1210
Å
Cell b
6.1210
Å
Cell c
6.1210
Å
α Angle
139.81
°
β Angle
106.32
°
γ Angle
87.42
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.69 5.6494 6.3 (0,1,-1)
20.07 4.4244 12.1 (1,1,-1)
23.42 3.7985 4.7 (1,0,-1)
24.25 3.6700 22.7 (1,-1,1)
24.39 3.6491 21.4 (0,0,1)
24.39 3.6491 21.4 (1,-1,0)
31.68 2.8247 65.9 (0,2,-2)
31.79 2.8152 33.3 (1,1,-2)
31.79 2.8152 100.0 (2,0,-1)
32.72 2.7369 2.9 (1,2,-2)
33.97 2.6394 1.2 (0,1,-2)
33.97 2.6394 1.2 (2,-1,0)
38.16 2.3582 1.5 (1,-2,2)
40.79 2.2122 23.5 (2,2,-2)
42.76 2.1149 21.2 (1,-1,2)
42.76 2.1148 21.2 (2,-2,1)
43.01 2.1028 20.9 (1,-1,-1)
44.93 2.0173 1.6 (3,0,-1)
47.66 1.9081 1.5 (0,2,-3)
47.66 1.9081 2.9 (2,0,1)
47.66 1.9081 1.5 (1,-3,2)
47.90 1.8992 1.5 (2,0,-2)
47.90 1.8992 1.5 (0,2,0)
48.02 1.8946 7.8 (1,3,-3)
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Energy Properties

Formation Energy/atom
-0.65575
eV/atom
Energy/atom
-22.91356
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.9136
eV/atom
Volume/atom
22.76
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
2.2013
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.307%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3276
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.240
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczok

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251258
Reference Citation

The crystal structure and related material properties of AcPm(ZnSi)2 were obtained from the Materials Project database (MP-ID: mp-3251258, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_AcPm(ZnSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12098445
_cell_length_b   6.12098395
_cell_length_c   6.12098535
_cell_angle_alpha   139.81393253
_cell_angle_beta   106.32007784
_cell_angle_gamma   87.42334191
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcPm(ZnSi)2
_chemical_formula_sum   'Ac1 Pm1 Zn2 Si2'
_cell_volume   136.58111907
_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  0.99605452  1.00000000  0.99605452  1.0
  Pm  Pm1  1  0.50218223  0.50000000  0.00218223  1.0
  Zn  Zn2  1  0.56999046  0.23542643  0.33456402  1.0
  Zn  Zn3  1  0.09913759  0.76457357  0.33456402  1.0
  Si  Si4  1  0.91218664  0.24587003  0.66631660  1.0
  Si  Si5  1  0.42044757  0.75412997  0.66631660  1.0
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