SmH8(NO5)3

高熵材料 HEA

MP-ID: mp-1002346 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

SmH8(NO5)3

MP-ID

mp-1002346

Elements

Sites

Density

2.3511

g/cm³

Volume

622.14

Å³

Cell a

6.8061

Cell b

8.8267

Cell c

12.0301

α Angle

111.30

β Angle

91.11

γ Angle

110.42

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
8.00	11.0503	11.9	(0,0,1)
11.23	7.8813	1.2	(0,1,-1)
11.64	7.5998	100.0	(0,1,0)
14.08	6.2885	30.6	(1,0,0)
14.45	6.1301	21.5	(1,-1,0)
15.00	5.9070	49.1	(1,0,-1)
15.40	5.7530	9.6	(1,-1,1)
15.67	5.6557	68.5	(0,1,-2)
16.04	5.5251	45.0	(0,0,2)
16.56	5.3523	13.9	(0,1,1)
17.35	5.1101	50.1	(1,0,1)
17.60	5.0387	16.0	(1,-1,-1)
19.53	4.5450	16.2	(1,0,-2)
19.89	4.4634	1.7	(1,-1,2)
21.17	4.1974	21.0	(1,-2,1)
21.52	4.1297	1.3	(0,2,-1)
22.30	3.9871	1.7	(1,1,-2)
22.56	3.9407	49.0	(0,2,-2)
23.29	3.8196	15.4	(1,-1,-2)
23.35	3.8102	17.3	(0,1,2)
23.41	3.7999	14.1	(0,2,0)
25.35	3.5136	24.9	(1,1,1)
25.91	3.4393	21.7	(1,0,-3)
25.94	3.4352	27.6	(1,-2,-1)

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Energy Properties

Formation Energy/atom

0.97487

eV/atom

Energy/atom

-3.88121

eV/atom

Energy above Hull

2.2439

eV/atom

Uncorrected Energy

-3.4996

eV/atom

Volume/atom

11.52

Å³

c/a Ratio

1.7675

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7428

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0532

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.114%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6467

smaller = more stable mixing

VEC

3.296

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7597

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfatu aaacflae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1002346

Reference Citation

The crystal structure and related material properties of SmH8(NO5)3 were obtained from the Materials Project database (MP-ID: mp-1002346, 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_SmH8(NO5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80611000
_cell_length_b   8.82664713
_cell_length_c   12.03005011
_cell_angle_alpha   111.29857276
_cell_angle_beta   91.11334195
_cell_angle_gamma   110.41886325
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmH8(NO5)3
_chemical_formula_sum   'Sm2 H16 N6 O30'
_cell_volume   622.13502217
_cell_formula_units_Z   2
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
  Sm  Sm0  1  0.20506200  0.04687500  0.27593000  1.0
  Sm  Sm1  1  0.79493800  0.95312500  0.72407000  1.0
  H  H2  1  0.55099600  0.39676200  0.48473700  1.0
  H  H3  1  0.44900400  0.60323800  0.51526300  1.0
  H  H4  1  0.78473700  0.50913800  0.50356600  1.0
  H  H5  1  0.21526300  0.49086200  0.49643400  1.0
  H  H6  1  0.35782300  0.77306700  0.27174800  1.0
  H  H7  1  0.64217700  0.22693300  0.72825200  1.0
  H  H8  1  0.33582900  0.03191100  0.13101000  1.0
  H  H9  1  0.66417100  0.96808900  0.86899000  1.0
  H  H10  1  0.70493300  0.14276200  0.34989100  1.0
  H  H11  1  0.29506700  0.85723800  0.65010900  1.0
  H  H12  1  0.63897200  0.09278300  0.27236300  1.0
  H  H13  1  0.36102800  0.90721700  0.72763700  1.0
  H  H14  1  0.57533000  0.47710100  0.93590400  1.0
  H  H15  1  0.42467000  0.52289900  0.06409600  1.0
  H  H16  1  0.78635800  0.50469300  0.00729700  1.0
  H  H17  1  0.21364200  0.49530700  0.99270300  1.0
  N  N18  1  0.06989000  0.47643600  0.17348400  1.0
  N  N19  1  0.93011000  0.52356400  0.82651600  1.0
  N  N20  1  0.09106900  0.83314200  0.49951900  1.0
  N  N21  1  0.90893100  0.16685800  0.50048100  1.0
  N  N22  1  0.82188000  0.89585900  0.18496300  1.0
  N  N23  1  0.17812000  0.10414100  0.81503700  1.0
  O  O24  1  0.25357700  0.41544000  0.23392400  1.0
  O  O25  1  0.74642300  0.58456000  0.76607600  1.0
  O  O26  1  0.94285100  0.34372300  0.16232200  1.0
  O  O27  1  0.05714900  0.65627700  0.83767800  1.0
  O  O28  1  0.01247600  0.65747800  0.12566100  1.0
  O  O29  1  0.98752400  0.34252200  0.87433900  1.0
  O  O30  1  0.95676800  0.82781100  0.42652100  1.0
  O  O31  1  0.04323200  0.17218900  0.57347900  1.0
  O  O32  1  0.27853900  0.92830400  0.47681400  1.0
  O  O33  1  0.72146100  0.07169600  0.52318600  1.0
  O  O34  1  0.03810000  0.74887400  0.58918000  1.0
  O  O35  1  0.96190000  0.25112600  0.41082000  1.0
  O  O36  1  0.90679900  0.74834200  0.29749300  1.0
  O  O37  1  0.09320100  0.25165800  0.70250700  1.0
  O  O38  1  0.91804300  0.10734100  0.11556800  1.0
  O  O39  1  0.08195700  0.89265900  0.88443200  1.0
  O  O40  1  0.65805800  0.83958900  0.14652600  1.0
  O  O41  1  0.34194200  0.16041100  0.85347400  1.0
  O  O42  1  0.31174400  0.63818000  0.45483100  1.0
  O  O43  1  0.68825600  0.36182000  0.54516900  1.0
  O  O44  1  0.36581100  0.94782700  0.21627900  1.0
  O  O45  1  0.63418900  0.05217300  0.78372100  1.0
  O  O46  1  0.58512000  0.12210600  0.30481200  1.0
  O  O47  1  0.41488000  0.87789400  0.69518800  1.0
  O  O48  1  0.30177700  0.41034600  0.07318000  1.0
  O  O49  1  0.69822300  0.58965400  0.92682000  1.0
  O  O50  1  0.35888900  0.49256200  0.38480400  1.0
  O  O51  1  0.64111100  0.50743800  0.61519600  1.0
  O  O52  1  0.34544100  0.26294400  0.97794200  1.0
  O  O53  1  0.65455900  0.73705600  0.02205800  1.0

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