Ac6Cr5Se16

高熵材料 HEA

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

Materials Project API

Basic Information

Formula

Ac6Cr5Se16

MP-ID

mp-3295077

Elements

Sites

Density

6.8996

g/cm³

Volume

694.42

Å³

Cell a

9.8000

Cell b

9.8006

Cell c

11.8137

α Angle

88.35

β Angle

88.35

γ Angle

142.09

Space Group

Point Group

Crystal System

Monoclinic

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
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

Å³

c/a Ratio

1.2055

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.7084

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.593

Element Family

Metalloid-Nonmetal

Solute Fraction

0.407

Interstitial Fraction

0.000

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

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmjt

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

3D Crystal Structure Rendering

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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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