CaHo7(Si4Mo3)4

高熵材料 HEA

MP-ID: mp-3295249 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

CaHo7(Si4Mo3)4

MP-ID

mp-3295249

Elements

Sites

Density

7.7381

g/cm³

Volume

599.83

Å³

Cell a

6.7154

Cell b

6.9308

Cell c

12.8877

α Angle

90.08

β Angle

89.98

γ Angle

90.09

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
6.86	12.8877	28.5	(0,0,1)
12.77	6.9308	8.3	(0,1,0)
13.18	6.7154	7.6	(1,0,0)
13.74	6.4439	6.0	(0,0,2)
14.50	6.1077	1.3	(0,1,-1)
14.52	6.1005	10.7	(0,1,1)
14.87	5.9564	5.9	(1,0,1)
14.88	5.9544	5.6	(1,0,-1)
18.38	4.8267	6.1	(1,-1,0)
18.41	4.8190	5.3	(1,1,0)
18.79	4.7226	3.4	(0,1,-2)
18.82	4.7159	3.5	(0,1,2)
19.08	4.6505	3.2	(1,0,2)
19.09	4.6486	3.2	(1,0,-2)
19.63	4.5220	6.0	(1,-1,1)
19.65	4.5182	4.1	(1,-1,-1)
19.66	4.5148	1.0	(1,1,-1)
19.67	4.5127	3.5	(1,1,1)
20.68	4.2959	2.8	(0,0,3)
23.01	3.8655	4.3	(1,-1,2)
23.04	3.8608	20.4	(1,-1,-2)
23.04	3.8605	4.3	(1,1,-2)
23.05	3.8579	20.5	(1,1,2)
24.36	3.6537	31.8	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.67874

eV/atom

Energy/atom

-19.85796

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.8580

eV/atom

Volume/atom

16.66

Å³

c/a Ratio

1.9191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4605

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000770

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

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

1.0368

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.156%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3572

smaller = more stable mixing

VEC

5.972

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.121

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295249

Reference Citation

The crystal structure and related material properties of CaHo7(Si4Mo3)4 were obtained from the Materials Project database (MP-ID: mp-3295249, 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_CaHo7(Si4Mo3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71541815
_cell_length_b   6.93080022
_cell_length_c   12.88772558
_cell_angle_alpha   90.08131452
_cell_angle_beta   89.97666060
_cell_angle_gamma   90.09178792
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHo7(Si4Mo3)4
_chemical_formula_sum   'Ca1 Ho7 Si16 Mo12'
_cell_volume   599.83484494
_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
  Ca  Ca0  1  0.99867364  0.16571667  0.09152122  1.0
  Ho  Ho1  1  0.50021562  0.33155092  0.09487868  1.0
  Ho  Ho2  1  0.99945044  0.16894428  0.40522898  1.0
  Ho  Ho3  1  0.50144474  0.66780143  0.59435473  1.0
  Ho  Ho4  1  0.00143300  0.83315553  0.90630924  1.0
  Ho  Ho5  1  0.50148559  0.66711446  0.90588373  1.0
  Ho  Ho6  1  0.00175208  0.83278039  0.59450631  1.0
  Ho  Ho7  1  0.49937776  0.33130310  0.40490424  1.0
  Si  Si8  1  0.65915922  0.04175792  0.54652724  1.0
  Si  Si9  1  0.15802423  0.45880315  0.95275510  1.0
  Si  Si10  1  0.34291649  0.95883952  0.04707122  1.0
  Si  Si11  1  0.84054181  0.54189460  0.45426119  1.0
  Si  Si12  1  0.34016860  0.95841116  0.45391433  1.0
  Si  Si13  1  0.84231954  0.54070232  0.04696679  1.0
  Si  Si14  1  0.65722059  0.04163749  0.95274421  1.0
  Si  Si15  1  0.15894850  0.45804718  0.54639109  1.0
  Si  Si16  1  0.53504919  0.36537639  0.74990486  1.0
  Si  Si17  1  0.03496854  0.13547286  0.75060713  1.0
  Si  Si18  1  0.46402680  0.63346471  0.25055526  1.0
  Si  Si19  1  0.96447996  0.86603937  0.25035699  1.0
  Si  Si20  1  0.80228587  0.62775952  0.75005638  1.0
  Si  Si21  1  0.30191225  0.87385281  0.75012554  1.0
  Si  Si22  1  0.19728982  0.37306328  0.24897591  1.0
  Si  Si23  1  0.69946907  0.12453637  0.24902895  1.0
  Mo  Mo24  1  0.83072037  0.33378753  0.62437652  1.0
  Mo  Mo25  1  0.33204464  0.16763561  0.87504491  1.0
  Mo  Mo26  1  0.16938166  0.66945473  0.12558285  1.0
  Mo  Mo27  1  0.66757890  0.83191348  0.37533443  1.0
  Mo  Mo28  1  0.16852762  0.66654040  0.37621034  1.0
  Mo  Mo29  1  0.66750609  0.82869514  0.12477286  1.0
  Mo  Mo30  1  0.82941035  0.33489405  0.87423769  1.0
  Mo  Mo31  1  0.33126125  0.16764772  0.62464875  1.0
  Mo  Mo32  1  0.66508441  0.99883164  0.74949613  1.0
  Mo  Mo33  1  0.16503934  0.50129936  0.74981083  1.0
  Mo  Mo34  1  0.33556305  0.99956669  0.25129176  1.0
  Mo  Mo35  1  0.83527196  0.50171022  0.25136860  1.0

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