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Ac6Cr5Se16

High-Entropy Materials HEA

MP-ID: mp-3295077 · Space group: Cm (#8)

Basic Information

Formula
Ac6Cr5Se16
MP-ID
mp-3295077
Elements
3
Sites
27
Density
6.8996
g/cm³
Volume
694.42
ų
Cell a
9.8000
Å
Cell b
9.8006
Å
Cell c
11.8137
Å
α Angle
88.35
°
β Angle
88.35
°
γ Angle
142.09
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.51 11.7671 15.1 (0,0,1)
15.06 5.8836 3.7 (0,0,2)
20.06 4.4260 2.2 (1,-2,0)
20.06 4.4255 2.2 (2,-1,0)
21.00 4.2297 36.1 (1,-2,-1)
21.00 4.2294 36.0 (2,-1,1)
21.89 4.0606 44.6 (1,-2,1)
21.89 4.0602 44.6 (2,-1,-1)
22.67 3.9224 84.5 (0,0,3)
24.41 3.6470 27.4 (1,-2,-2)
24.41 3.6468 27.5 (2,-1,2)
25.93 3.4363 11.4 (1,-2,2)
25.93 3.4360 11.4 (2,-1,-2)
28.14 3.1709 62.0 (1,1,0)
28.50 3.1323 40.8 (1,1,1)
28.57 3.1242 4.9 (2,-3,-1)
28.57 3.1240 4.9 (3,-2,1)
28.90 3.0896 90.6 (3,-3,0)
29.24 3.0542 6.5 (2,-3,1)
29.24 3.0539 6.5 (3,-2,-1)
29.48 3.0300 1.5 (1,-2,-3)
29.48 3.0300 1.5 (2,-1,3)
29.83 2.9956 31.7 (1,1,-1)
29.90 2.9884 30.4 (3,-3,1)
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Energy Properties

Formation Energy/atom
-1.70231
eV/atom
Energy/atom
-28.22737
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.2274
eV/atom
Volume/atom
25.72
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
15.7084
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.022620
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.593
Element Family
Metalloid-Nonmetal
Solute Fraction
0.407
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9566
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9532
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.925%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6138
smaller = more stable mixing
VEC
3.926
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8707
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3295077
Reference Citation

The crystal structure and related material properties of Ac6Cr5Se16 were obtained from the Materials Project database (MP-ID: mp-3295077, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ac6Cr5Se16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.79998922
_cell_length_b   9.80059193
_cell_length_c   11.81369876
_cell_angle_alpha   88.35066613
_cell_angle_beta   88.34729564
_cell_angle_gamma   142.08951003
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac6Cr5Se16
_chemical_formula_sum   'Ac6 Cr5 Se16'
_cell_volume   694.41779592
_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  0.06671541  0.40074764  0.82215363  1.0
  Ac  Ac1  1  0.40075786  0.06672146  0.82216678  1.0
  Ac  Ac2  1  0.76375787  0.76376967  0.81881594  1.0
  Ac  Ac3  1  0.84698206  0.51349381  0.15134523  1.0
  Ac  Ac4  1  0.51350254  0.84697271  0.15136190  1.0
  Ac  Ac5  1  0.20969517  0.20969811  0.15414429  1.0
  Cr  Cr6  1  0.61456464  0.81515305  0.48645530  1.0
  Cr  Cr7  1  0.81514221  0.61458570  0.48647291  1.0
  Cr  Cr8  1  0.01435354  0.41304529  0.48565384  1.0
  Cr  Cr9  1  0.41310518  0.01431812  0.48564934  1.0
  Cr  Cr10  1  0.21526622  0.21530564  0.48876844  1.0
  Se  Se11  1  0.93201506  0.12662742  0.60966295  1.0
  Se  Se12  1  0.12668759  0.93212199  0.60967107  1.0
  Se  Se13  1  0.52901248  0.52910802  0.60179671  1.0
  Se  Se14  1  0.32573252  0.72866285  0.60456033  1.0
  Se  Se15  1  0.72870145  0.32571318  0.60457408  1.0
  Se  Se16  1  0.24406140  0.24408379  0.88378170  1.0
  Se  Se17  1  0.02859499  0.36197886  0.09028079  1.0
  Se  Se18  1  0.36196198  0.02855536  0.09027401  1.0
  Se  Se19  1  0.69781061  0.10424821  0.36815404  1.0
  Se  Se20  1  0.10427893  0.69773224  0.36817222  1.0
  Se  Se21  1  0.90355503  0.90361189  0.37103711  1.0
  Se  Se22  1  0.29932069  0.49806662  0.36406015  1.0
  Se  Se23  1  0.49805528  0.29930613  0.36406127  1.0
  Se  Se24  1  0.89615123  0.56313475  0.88268798  1.0
  Se  Se25  1  0.56314361  0.89615881  0.88268954  1.0
  Se  Se26  1  0.70967645  0.70967870  0.08955244  1.0
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